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CHEMDIV-ZINC05126043

 MMsINC code: MMs00990325
Type: Neutral
Formula: C22H25N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NC(CCO)C)C
InChI:   InChI=1/C22H25N5O3/c1-14(11-12-28)23-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)13-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,14,28H,11-13H2,1-3H3,(H,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -5.05875  SlogP: 3.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160431  Sterimol/B1: 2.1054  Sterimol/B2: 3.98579  Sterimol/B3: 6.10856
  Sterimol/B4: 8.45456  Sterimol/L: 14.7232 
 
 Surface and Volume Properties
  Accessible surface: 642.789  Positive charged surface: 453.332  Negative charged surface: 182.221  Volume: 386.625
  Hydrophobic surface: 483.878  Hydrophilic surface: 158.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.