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NCID-ZINC05854773

 MMsINC code: MMs02508517
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(C)c1cc2[nH]c3c(CC4N(C3C=C(C)C)C(=O)C3N(CCC3)C4=O)c2cc1
InChI:   InChI=1/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.02692  SlogP: 3.03717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887374  Sterimol/B1: 2.51161  Sterimol/B2: 3.08017  Sterimol/B3: 4.98263
  Sterimol/B4: 9.37675  Sterimol/L: 16.9801 
 
 Surface and Volume Properties
  Accessible surface: 629.448  Positive charged surface: 454.963  Negative charged surface: 169.087  Volume: 361.5
  Hydrophobic surface: 554.268  Hydrophilic surface: 75.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.