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NCID-ZINC05648802

 MMsINC code: MMs02483132
Type: Neutral
Formula: C27H40N4O2
SMILES:   O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)NC(CC(C)C)C)cc1)NC(CC(C)C)C
InChI:   InChI=1/C27H40N4O2/c1-18(2)15-20(5)28-26(32)30-24-11-7-22(8-12-24)17-23-9-13-25(14-10-23)31-27(33)29-21(6)16-19(3)4/h7-14,18-21H,15-17H2,1-6H3,(H2,28,30,32)(H2,29,31,33)/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.643 g/mol  logS: -7.36114  SlogP: 6.38957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352272  Sterimol/B1: 2.27624  Sterimol/B2: 2.75588  Sterimol/B3: 4.59845
  Sterimol/B4: 10.433  Sterimol/L: 21.5928 
 
 Surface and Volume Properties
  Accessible surface: 854.853  Positive charged surface: 589.03  Negative charged surface: 265.824  Volume: 479.75
  Hydrophobic surface: 635.518  Hydrophilic surface: 219.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.