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IFLAB-ZINC05254848

 MMsINC code: MMs02085087
Type: Neutral
Formula: C22H25N5O3
SMILES:   O1CCCC1CNC(=O)CN1C(=O)C=C(N=C1n1nc(cc1C)C)c1ccccc1
InChI:   InChI=1/C22H25N5O3/c1-15-11-16(2)27(25-15)22-24-19(17-7-4-3-5-8-17)12-21(29)26(22)14-20(28)23-13-18-9-6-10-30-18/h3-5,7-8,11-12,18H,6,9-10,13-14H2,1-2H3,(H,23,28)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=115.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -4.30203  SlogP: 1.88254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488993  Sterimol/B1: 2.6639  Sterimol/B2: 3.19966  Sterimol/B3: 4.37454
  Sterimol/B4: 8.08668  Sterimol/L: 19.6708 
 
 Surface and Volume Properties
  Accessible surface: 676.251  Positive charged surface: 446.544  Negative charged surface: 229.707  Volume: 389.75
  Hydrophobic surface: 576.476  Hydrophilic surface: 99.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.