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NCID-ZINC01717445

 MMsINC code: MMs02342879
Type: Ionized
Formula: C27H40N2O3+2
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C(CCCCC1C[NH+](C)C)C[NH+](C)
C
InChI:   InChI=1/C27H38N2O3/c1-28(2)19-21-13-11-12-14-22(20-29(3)4)25(21)32-26(30)27(31,23-15-7-5-8-16-23)24-17-9-6-10-18-24/h5-10,15-18,21-22,25,31H,11-14,19-20H2,1-4H3/p+2/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.628 g/mol  logS: -4.81445  SlogP: 1.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244414  Sterimol/B1: 3.27189  Sterimol/B2: 4.13223  Sterimol/B3: 6.01658
  Sterimol/B4: 11.2352  Sterimol/L: 15.3962 
 
 Surface and Volume Properties
  Accessible surface: 719.684  Positive charged surface: 565.559  Negative charged surface: 154.126  Volume: 474.5
  Hydrophobic surface: 598.944  Hydrophilic surface: 120.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02342878
NCID-ZINC01717445