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ENAMINE-ZINC06578590

 MMsINC code: MMs01676214
Type: Neutral
Formula: C21H26N4O4
SMILES:   O1CCCC1C(=O)N(C=1C(=O)NC(=O)N(Cc2ccccc2)C=1N)C1CCCC1
InChI:   InChI=1/C21H26N4O4/c22-18-17(19(26)23-21(28)24(18)13-14-7-2-1-3-8-14)25(15-9-4-5-10-15)20(27)16-11-6-12-29-16/h1-3,7-8,15-16H,4-6,9-13,22H2,(H,23,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.90415  SlogP: 2.0828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128037  Sterimol/B1: 3.51336  Sterimol/B2: 3.97209  Sterimol/B3: 4.12678
  Sterimol/B4: 8.08645  Sterimol/L: 14.8388 
 
 Surface and Volume Properties
  Accessible surface: 618.874  Positive charged surface: 405.203  Negative charged surface: 213.67  Volume: 369.75
  Hydrophobic surface: 464.399  Hydrophilic surface: 154.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.