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CHEMDIV-ZINC04757404

 MMsINC code: MMs00947303
Type: Neutral
Formula: C25H38N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCN1CC(CC(C1)C)C)CC
InChI:   InChI=1/C25H38N4OS/c1-4-20-6-7-22-23(15-20)31-25(27-22)29-12-8-21(9-13-29)24(30)26-10-5-11-28-16-18(2)14-19(3)17-28/h6-7,15,18-19,21H,4-5,8-14,16-17H2,1-3H3,(H,26,30)/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.672 g/mol  logS: -5.32706  SlogP: 4.55927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314803  Sterimol/B1: 2.10879  Sterimol/B2: 4.21888  Sterimol/B3: 4.64624
  Sterimol/B4: 7.7963  Sterimol/L: 24.2775 
 
 Surface and Volume Properties
  Accessible surface: 804.143  Positive charged surface: 598.703  Negative charged surface: 205.44  Volume: 453.875
  Hydrophobic surface: 670.125  Hydrophilic surface: 134.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00947304
CHEMDIV-ZINC04757404