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IBS-ZINC02193933

 MMsINC code: MMs01798210
Type: Neutral
Formula: C22H27N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)c1ccccc1)C)N1CCC(CC1)C)C
InChI:   InChI=1/C22H27N5O3/c1-14-10-12-26(13-11-14)21-23-19-17(20(29)25(4)22(30)24(19)3)27(21)15(2)18(28)16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=73.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -4.91331  SlogP: 3.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133688  Sterimol/B1: 3.57621  Sterimol/B2: 4.27188  Sterimol/B3: 4.46703
  Sterimol/B4: 10.2308  Sterimol/L: 15.5612 
 
 Surface and Volume Properties
  Accessible surface: 670.674  Positive charged surface: 491.784  Negative charged surface: 178.89  Volume: 389.75
  Hydrophobic surface: 540.357  Hydrophilic surface: 130.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.