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FDA-ZINC03830352

 MMsINC code: MMs01726144
Type: Ionized
Formula: C26H39N5O2+2
SMILES:   O=C(N(CCC[NH+](C)C)C(=O)NCC)C1CC2C([NH+](C1)CC=C)Cc1c3c2cccc
3[nH]c1
InChI:   InChI=1/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,21+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.631 g/mol  logS: -2.94265  SlogP: 0.35967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395364  Sterimol/B1: 2.56748  Sterimol/B2: 5.995  Sterimol/B3: 6.16429
  Sterimol/B4: 10.5737  Sterimol/L: 16.1617 
 
 Surface and Volume Properties
  Accessible surface: 769.132  Positive charged surface: 588.688  Negative charged surface: 176.678  Volume: 472.375
  Hydrophobic surface: 555.314  Hydrophilic surface: 213.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs01726143
FDA-ZINC03830352