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COMGENEX-ZINC06769555

 MMsINC code: MMs01202942
Type: Neutral
Formula: C27H32N4O
SMILES:   O=C(N(Cc1n(ncc1)-c1ccccc1)CCN1CCCC1)C1CCc2c(C1)cccc2
InChI:   InChI=1/C27H32N4O/c32-27(24-13-12-22-8-4-5-9-23(22)20-24)30(19-18-29-16-6-7-17-29)21-26-14-15-28-31(26)25-10-2-1-3-11-25/h1-5,8-11,14-15,24H,6-7,12-13,16-21H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.58 g/mol  logS: -4.46706  SlogP: 4.36814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141296  Sterimol/B1: 3.54497  Sterimol/B2: 5.0772  Sterimol/B3: 5.11931
  Sterimol/B4: 8.66422  Sterimol/L: 15.4513 
 
 Surface and Volume Properties
  Accessible surface: 695.392  Positive charged surface: 479.501  Negative charged surface: 215.891  Volume: 439.625
  Hydrophobic surface: 652.052  Hydrophilic surface: 43.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01202943
COMGENEX-ZINC06769555