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COMGENEX-ZINC04708128

 MMsINC code: MMs01153353
Type: Ionized
Formula: C24H35N6O+
SMILES:   O=C(NCCCC)N1Cc2c(nc(nc2N2CC[NH+](CC2)CC)-c2ccccc2)CC1
InChI:   InChI=1/C24H34N6O/c1-3-5-12-25-24(31)30-13-11-21-20(18-30)23(29-16-14-28(4-2)15-17-29)27-22(26-21)19-9-7-6-8-10-19/h6-10H,3-5,11-18H2,1-2H3,(H,25,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.585 g/mol  logS: -4.82397  SlogP: 2.00257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403888  Sterimol/B1: 3.36924  Sterimol/B2: 3.70297  Sterimol/B3: 5.77724
  Sterimol/B4: 7.99261  Sterimol/L: 20.7331 
 
 Surface and Volume Properties
  Accessible surface: 752.52  Positive charged surface: 568.778  Negative charged surface: 178.642  Volume: 440.375
  Hydrophobic surface: 618.343  Hydrophilic surface: 134.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01153352
COMGENEX-ZINC04708128