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COMGENEX-ZINC06869106

 MMsINC code: MMs01217529
Type: Neutral
Formula: C20H29N5O2S
SMILES:   S(Cc1oc(cc1)C(=O)NCC)c1nc(cc(n1)N1CCN(CC1)CC)CC
InChI:   InChI=1/C20H29N5O2S/c1-4-15-13-18(25-11-9-24(6-3)10-12-25)23-20(22-15)28-14-16-7-8-17(27-16)19(26)21-5-2/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.551 g/mol  logS: -5.18438  SlogP: 3.08227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671063  Sterimol/B1: 2.56634  Sterimol/B2: 3.19215  Sterimol/B3: 6.35744
  Sterimol/B4: 9.30465  Sterimol/L: 21.5026 
 
 Surface and Volume Properties
  Accessible surface: 746.504  Positive charged surface: 544.402  Negative charged surface: 202.101  Volume: 396.25
  Hydrophobic surface: 545.425  Hydrophilic surface: 201.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01217530
COMGENEX-ZINC06869106