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CHEMDIV-ZINC04916651

 MMsINC code: MMs00966474
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N(N=Cc2c1n(c1c2cccc1)Cc1ccccc1)CC(=O)N1CCCCC1C
InChI:   InChI=1/C25H26N4O2/c1-18-9-7-8-14-27(18)23(30)17-29-25(31)24-21(15-26-29)20-12-5-6-13-22(20)28(24)16-19-10-3-2-4-11-19/h2-6,10-13,15,18H,7-9,14,16-17H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.03933  SlogP: 4.1467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802174  Sterimol/B1: 2.41525  Sterimol/B2: 3.57281  Sterimol/B3: 5.32289
  Sterimol/B4: 8.55037  Sterimol/L: 16.9241 
 
 Surface and Volume Properties
  Accessible surface: 685.817  Positive charged surface: 449.181  Negative charged surface: 230.698  Volume: 406.75
  Hydrophobic surface: 587.08  Hydrophilic surface: 98.737
 
 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: no related molecules available.