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ANALYTICONDISCOVERY-ZINC03839401

 MMsINC code: MMs00026562
Type: Neutral
Formula: C20H25N5O4
SMILES:   O=C1N2C(CC(NC(=O)c3n(ccc3)C)C2)C(=O)NC2C1N(CC2)C(=O)C1CC1
InChI:   InChI=1/C20H25N5O4/c1-23-7-2-3-14(23)17(26)21-12-9-15-18(27)22-13-6-8-24(19(28)11-4-5-11)16(13)20(29)25(15)10-12/h2-3,7,11-13,15-16H,4-6,8-10H2,1H3,(H,21,26)(H,22,27)/t12-,13-,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=160.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -1.48581  SlogP: -0.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441894  Sterimol/B1: 2.49457  Sterimol/B2: 3.35862  Sterimol/B3: 4.63959
  Sterimol/B4: 8.48127  Sterimol/L: 18.7049 
 
 Surface and Volume Properties
  Accessible surface: 656.509  Positive charged surface: 464.625  Negative charged surface: 191.884  Volume: 369.375
  Hydrophobic surface: 467.858  Hydrophilic surface: 188.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.