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AURORAFEINCHEMIE-ZINC04277878

 MMsINC code: MMs00469208
Type: Neutral
Formula: C20H35N5O4
SMILES:   O=C(NC(CC1CCCCC1)C(=O)N)C1N(CCN(C1)C(=O)C)C(=O)NC(C)C
InChI:   InChI=1/C20H35N5O4/c1-13(2)22-20(29)25-10-9-24(14(3)26)12-17(25)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)=92.5578 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: 0.155636  Sterimol/B1: 2.03369  Sterimol/B2: 3.12887  Sterimol/B3: 6.39059
  Sterimol/B4: 10.4107  Sterimol/L: 15.4923 
 
 Surface and Volume Properties
  Accessible surface: 672.456  Positive charged surface: 499.534  Negative charged surface: 172.922  Volume: 402.625
  Hydrophobic surface: 467.319  Hydrophilic surface: 205.137
 
 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.