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ANALYTICONDISCOVERY-ZINC04277889

 MMsINC code: MMs00035429
Type: Neutral
Formula: C20H35N5O4
SMILES:   O=C(NC(CC1CCCCC1)C(=O)N)C1N(CCN(C1)C(=O)NC(C)C)C(=O)C
InChI:   InChI=1/C20H35N5O4/c1-13(2)22-20(29)24-9-10-25(14(3)26)17(12-24)19(28)23-16(18(21)27)11-15-7-5-4-6-8-15/h13,15-17H,4-12H2,1-3H3,(H2,21,27)(H,22,29)(H,23,28)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=109.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.531 g/mol  logS: -3.82971  SlogP: 0.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761195  Sterimol/B1: 3.52402  Sterimol/B2: 3.92175  Sterimol/B3: 3.97252
  Sterimol/B4: 9.61058  Sterimol/L: 15.8959 
 
 Surface and Volume Properties
  Accessible surface: 697.236  Positive charged surface: 527.979  Negative charged surface: 169.257  Volume: 400.625
  Hydrophobic surface: 498.289  Hydrophilic surface: 198.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.