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ANALYTICONDISCOVERY-ZINC05397617

 MMsINC code: MMs00036059
Type: Neutral
Formula: C22H23N5O3
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)NCc2ccccc2)C1
InChI:   InChI=1/C22H23N5O3/c28-22(23-11-15-7-3-1-4-8-15)24-18-13-29-21-19(14-30-20(18)21)27-12-17(25-26-27)16-9-5-2-6-10-16/h1-10,12,18-21H,11,13-14H2,(H2,23,24,28)/t18-,19-,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=70.4707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -3.99502  SlogP: 2.5137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0490416  Sterimol/B1: 2.79525  Sterimol/B2: 3.55282  Sterimol/B3: 4.12779
  Sterimol/B4: 8.26282  Sterimol/L: 20.1319 
 
 Surface and Volume Properties
  Accessible surface: 704.111  Positive charged surface: 431.066  Negative charged surface: 273.045  Volume: 384.875
  Hydrophobic surface: 556.258  Hydrophilic surface: 147.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.