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CHEMDIV-ZINC06900937

 MMsINC code: MMs01059009
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(NCCC=1CCCCC=1)Cc1ccc(-n2c3ncccc3nc2CC)cc1
InChI:   InChI=1/C24H28N4O/c1-2-22-27-21-9-6-15-26-24(21)28(22)20-12-10-19(11-13-20)17-23(29)25-16-14-18-7-4-3-5-8-18/h6-7,9-13,15H,2-5,8,14,16-17H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.87038  SlogP: 4.53204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374686  Sterimol/B1: 2.55531  Sterimol/B2: 3.30734  Sterimol/B3: 4.14315
  Sterimol/B4: 9.11235  Sterimol/L: 20.136 
 
 Surface and Volume Properties
  Accessible surface: 730.246  Positive charged surface: 531.078  Negative charged surface: 199.168  Volume: 398.375
  Hydrophobic surface: 617.914  Hydrophilic surface: 112.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.