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IBS-ZINC02202129

 MMsINC code: MMs01800995
Type: Neutral
Formula: C23H22N4O3
SMILES:   O1CCCC1CNC(=O)c1n(c2N=C3N(C=CC=C3)C(=O)c2c1)Cc1ccccc1
InChI:   InChI=1/C23H22N4O3/c28-22(24-14-17-9-6-12-30-17)19-13-18-21(27(19)15-16-7-2-1-3-8-16)25-20-10-4-5-11-26(20)23(18)29/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2,(H,24,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=120.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.42315  SlogP: 3.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756398  Sterimol/B1: 2.1404  Sterimol/B2: 2.32646  Sterimol/B3: 6.0688
  Sterimol/B4: 8.54623  Sterimol/L: 18.3819 
 
 Surface and Volume Properties
  Accessible surface: 643.672  Positive charged surface: 385.365  Negative charged surface: 258.307  Volume: 375.875
  Hydrophobic surface: 536.087  Hydrophilic surface: 107.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.