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IFLAB-ZINC04330412

 MMsINC code: MMs02042325
Type: Ionized
Formula: C22H31N4O2+
SMILES:   O=C(Nc1ccc(cc1C)C)C(=O)NCC([NH+](C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H30N4O2/c1-15-7-12-19(16(2)13-15)24-22(28)21(27)23-14-20(26(5)6)17-8-10-18(11-9-17)25(3)4/h7-13,20H,14H2,1-6H3,(H,23,27)(H,24,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -3.96274  SlogP: 1.40544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419989  Sterimol/B1: 3.30698  Sterimol/B2: 3.41389  Sterimol/B3: 4.19393
  Sterimol/B4: 5.46724  Sterimol/L: 22.1626 
 
 Surface and Volume Properties
  Accessible surface: 709.72  Positive charged surface: 540.986  Negative charged surface: 168.734  Volume: 403.375
  Hydrophobic surface: 604.91  Hydrophilic surface: 104.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02042324
IFLAB-ZINC04330412