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NIH-ZINC04093093

 MMsINC code: MMs02530829
Type: Neutral
Formula: C27H30N4O4
SMILES:   o1cccc1C(=O)NCC(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)CCc1ccccc1
InChI:   InChI=1/C27H30N4O4/c32-24(19-29-26(33)23-13-7-17-35-23)31(16-14-20-8-2-1-3-9-20)25(21-10-6-15-28-18-21)27(34)30-22-11-4-5-12-22/h1-3,6-10,13,15,17-18,22,25H,4-5,11-12,14,16,19H2,(H,29,33)(H,30,34)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -4.81678  SlogP: 3.37127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209893  Sterimol/B1: 2.54156  Sterimol/B2: 5.34604  Sterimol/B3: 7.03421
  Sterimol/B4: 11.6856  Sterimol/L: 19.4288 
 
 Surface and Volume Properties
  Accessible surface: 796.648  Positive charged surface: 489.837  Negative charged surface: 306.811  Volume: 460.875
  Hydrophobic surface: 679.177  Hydrophilic surface: 117.471
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.