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ASINEX-ZINC00921471

 MMsINC code: MMs00221375
Type: Neutral
Formula: C29H32N4O5
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(cc1)C(OCC)=O)C(=O)NC1C
CCCC1
InChI:   InChI=1/C29H32N4O5/c1-3-38-29(36)21-9-13-23(14-10-21)33(28(35)25-19-30-17-18-31-25)26(20-11-15-24(37-2)16-12-20)27(34)32-22-7-5-4-6-8-22/h9-19,22,26H,3-8H2,1-2H3,(H,32,34)/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=198.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.598 g/mol  logS: -5.05645  SlogP: 4.5944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174368  Sterimol/B1: 2.02659  Sterimol/B2: 6.47302  Sterimol/B3: 6.99932
  Sterimol/B4: 8.49736  Sterimol/L: 19.0077 
 
 Surface and Volume Properties
  Accessible surface: 801.153  Positive charged surface: 597.006  Negative charged surface: 204.147  Volume: 493.5
  Hydrophobic surface: 670.816  Hydrophilic surface: 130.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.