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CHEMDIV-ZINC02974788

 MMsINC code: MMs00900264
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCC(O)C)-c2ccccc2)cc1
InChI:   InChI=1/C23H24N4O2/c1-3-29-19-11-9-18(10-12-19)27-14-20(17-7-5-4-6-8-17)21-22(24-13-16(2)28)25-15-26-23(21)27/h4-12,14-16,28H,3,13H2,1-2H3,(H,24,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -6.56893  SlogP: 4.2789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320083  Sterimol/B1: 3.00402  Sterimol/B2: 3.70813  Sterimol/B3: 5.11349
  Sterimol/B4: 6.53765  Sterimol/L: 20.1757 
 
 Surface and Volume Properties
  Accessible surface: 683.588  Positive charged surface: 459.868  Negative charged surface: 218.797  Volume: 385.5
  Hydrophobic surface: 526.129  Hydrophilic surface: 157.459
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.