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NCID-ZINC05385118

 MMsINC code: MMs02457100
Type: Ionized
Formula: C26H38N6O2+4
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCC[NH+]1CC[NH2+]CC1)ccc2NCC[NH+]1C
C[NH2+]CC1
InChI:   InChI=1/C26H34N6O2/c33-25-19-3-1-2-4-20(19)26(34)24-22(30-12-18-32-15-9-28-10-16-32)6-5-21(23(24)25)29-11-17-31-13-7-27-8-14-31/h1-6,27-30H,7-18H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=250.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.63 g/mol  logS: -3.0077  SlogP: -3.7904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193994  Sterimol/B1: 2.4279  Sterimol/B2: 3.24226  Sterimol/B3: 3.27821
  Sterimol/B4: 12.1229  Sterimol/L: 22.082 
 
 Surface and Volume Properties
  Accessible surface: 811.655  Positive charged surface: 678.554  Negative charged surface: 133.101  Volume: 469.875
  Hydrophobic surface: 595.091  Hydrophilic surface: 216.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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:


MMs02457099
NCID-ZINC05385118