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ENAMINE-ZINC03395172

 MMsINC code: MMs01416426
Type: Tautomer
Formula: C24H22N4O3
SMILES:   O=C1N(CCC(=O)Nc2ccc(cc2)-c2[nH]c3c(n2)cccc3)C(=O)C2C1CC=CC2
InChI:   InChI=1/C24H22N4O3/c29-21(13-14-28-23(30)17-5-1-2-6-18(17)24(28)31)25-16-11-9-15(10-12-16)22-26-19-7-3-4-8-20(19)27-22/h1-4,7-12,17-18H,5-6,13-14H2,(H,25,29)(H,26,27)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.10844  SlogP: 3.5097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214132  Sterimol/B1: 3.64921  Sterimol/B2: 4.05782  Sterimol/B3: 4.20816
  Sterimol/B4: 5.02302  Sterimol/L: 23.2391 
 
 Surface and Volume Properties
  Accessible surface: 714.157  Positive charged surface: 431.485  Negative charged surface: 282.673  Volume: 388.875
  Hydrophobic surface: 541.73  Hydrophilic surface: 172.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01416425
ENAMINE-ZINC03395172