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NIH-ZINC06577017

 MMsINC code: MMs02541275
Type: Neutral
Formula: C24H29N5O2S
SMILES:   s1c2cc(OCC)ccc2nc1N1CCC(CC1)C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C24H29N5O2S/c1-2-31-19-6-7-20-21(17-19)32-24(26-20)29-11-8-18(9-12-29)23(30)28-15-13-27(14-16-28)22-5-3-4-10-25-22/h3-7,10,17-18H,2,8-9,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.595 g/mol  logS: -4.27588  SlogP: 3.6552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228528  Sterimol/B1: 3.65325  Sterimol/B2: 3.89894  Sterimol/B3: 4.31967
  Sterimol/B4: 6.8216  Sterimol/L: 22.9976 
 
 Surface and Volume Properties
  Accessible surface: 754.585  Positive charged surface: 541.943  Negative charged surface: 212.642  Volume: 430.375
  Hydrophobic surface: 645.511  Hydrophilic surface: 109.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.