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CHEMDIV-ZINC03895656

 MMsINC code: MMs00917525
Type: Neutral
Formula: C20H39N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCN(CCCC)C)C1CCC(CC1)C
InChI:   InChI=1/C20H39N3O2/c1-6-7-13-23(5)14-12-21-20(25)18(15(2)3)22-19(24)17-10-8-16(4)9-11-17/h15-18H,6-14H2,1-5H3,(H,21,25)(H,22,24)/t16-,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=69.0519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.551 g/mol  logS: -3.97826  SlogP: 2.8016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493929  Sterimol/B1: 3.74257  Sterimol/B2: 3.78973  Sterimol/B3: 4.9364
  Sterimol/B4: 6.83638  Sterimol/L: 20.2483 
 
 Surface and Volume Properties
  Accessible surface: 694.593  Positive charged surface: 549.05  Negative charged surface: 145.543  Volume: 387.375
  Hydrophobic surface: 568.698  Hydrophilic surface: 125.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00917526
CHEMDIV-ZINC03895656