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NCID-ZINC04771855

 MMsINC code: MMs02402891
Type: Ionized
Formula: C32H50N4O2+2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NC(CCC[NH+](CC)CC)C)ccc2NC(CCC[NH+]
(CC)CC)C
InChI:   InChI=1/C32H48N4O2/c1-7-35(8-2)21-13-15-23(5)33-27-19-20-28(34-24(6)16-14-22-36(9-3)10-4)30-29(27)31(37)25-17-11-12-18-26(25)32(30)38/h11-12,17-20,23-24,33-34H,7-10,13-16,21-22H2,1-6H3/p+2/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.778 g/mol  logS: -5.99526  SlogP: 3.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115941  Sterimol/B1: 2.55835  Sterimol/B2: 4.09448  Sterimol/B3: 7.59689
  Sterimol/B4: 9.95951  Sterimol/L: 22.5228 
 
 Surface and Volume Properties
  Accessible surface: 947.982  Positive charged surface: 707.023  Negative charged surface: 240.959  Volume: 566.625
  Hydrophobic surface: 736.066  Hydrophilic surface: 211.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02402890
NCID-ZINC04771855