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ANALYTICONDISCOVERY-ZINC03839405

 MMsINC code: MMs00026563
Type: Neutral
Formula: C22H29N5O4
SMILES:   O=C1N2C(CC(NC(=O)c3n(ccc3)C)C2)C(=O)NC2C1N(CC2)C(=O)C1CCCC1
InChI:   InChI=1/C22H29N5O4/c1-25-9-4-7-16(25)19(28)23-14-11-17-20(29)24-15-8-10-26(18(15)22(31)27(17)12-14)21(30)13-5-2-3-6-13/h4,7,9,13-15,17-18H,2-3,5-6,8,10-12H2,1H3,(H,23,28)(H,24,29)/t14-,15-,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=165.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -2.51625  SlogP: 0.3731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375422  Sterimol/B1: 2.48485  Sterimol/B2: 2.61892  Sterimol/B3: 4.51566
  Sterimol/B4: 9.08545  Sterimol/L: 19.7295 
 
 Surface and Volume Properties
  Accessible surface: 691.919  Positive charged surface: 508.491  Negative charged surface: 183.428  Volume: 398.375
  Hydrophobic surface: 542.803  Hydrophilic surface: 149.116
 
 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.