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CHEMDIV-ZINC03895659

 MMsINC code: MMs00917527
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-/m0/s1

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Potential Energy
Epot(MMFF94)=59.6708 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: 0.0299494  Sterimol/B1: 3.25034  Sterimol/B2: 3.53257  Sterimol/B3: 4.39797
  Sterimol/B4: 6.0694  Sterimol/L: 23.2605 
 
 Surface and Volume Properties
  Accessible surface: 706.381  Positive charged surface: 559.215  Negative charged surface: 147.166  Volume: 389.125
  Hydrophobic surface: 563.276  Hydrophilic surface: 143.105
 
 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


MMs00917528
CHEMDIV-ZINC03895659