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ANALYTICONDISCOVERY-ZINC04237246

 MMsINC code: MMs00033129
Type: Neutral
Formula: C23H23N5O3
SMILES:   O(C)c1ccccc1NC(=O)N1CC2CC(C1)CN1C2=CC=C(c2cncnc2)C1=O
InChI:   InChI=1/C23H23N5O3/c1-31-21-5-3-2-4-19(21)26-23(30)27-11-15-8-16(13-27)20-7-6-18(22(29)28(20)12-15)17-9-24-14-25-10-17/h2-7,9-10,14-16H,8,11-13H2,1H3,(H,26,30)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -3.6778  SlogP: 2.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268168  Sterimol/B1: 2.424  Sterimol/B2: 5.96793  Sterimol/B3: 6.85771
  Sterimol/B4: 8.18175  Sterimol/L: 13.12 
 
 Surface and Volume Properties
  Accessible surface: 643.814  Positive charged surface: 487.706  Negative charged surface: 156.108  Volume: 387.625
  Hydrophobic surface: 526.895  Hydrophilic surface: 116.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.