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CHEMDIV-ZINC03056232

 MMsINC code: MMs00908856
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(NCC1N(CCC1)CC)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C25H30N4O/c1-4-29-13-7-8-20(29)16-26-25(30)22-15-24(28-23-10-6-5-9-21(22)23)27-19-12-11-17(2)18(3)14-19/h5-6,9-12,14-15,20H,4,7-8,13,16H2,1-3H3,(H,26,30)(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.77645  SlogP: 4.80934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667876  Sterimol/B1: 2.17717  Sterimol/B2: 2.20414  Sterimol/B3: 5.37437
  Sterimol/B4: 10.0247  Sterimol/L: 18.8889 
 
 Surface and Volume Properties
  Accessible surface: 706.192  Positive charged surface: 479.978  Negative charged surface: 221.321  Volume: 415.375
  Hydrophobic surface: 621.415  Hydrophilic surface: 84.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00908857
CHEMDIV-ZINC03056232