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IFLAB-ZINC04330464

 MMsINC code: MMs02042359
Type: Ionized
Formula: C22H31N4O2+
SMILES:   O=C(NC(C)c1ccccc1)C(=O)NCC([NH+](C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H30N4O2/c1-16(17-9-7-6-8-10-17)24-22(28)21(27)23-15-20(26(4)5)18-11-13-19(14-12-18)25(2)3/h6-14,16,20H,15H2,1-5H3,(H,23,27)(H,24,28)/p+1/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -3.5996  SlogP: 1.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929442  Sterimol/B1: 2.3579  Sterimol/B2: 5.43725  Sterimol/B3: 5.55863
  Sterimol/B4: 7.81952  Sterimol/L: 17.3856 
 
 Surface and Volume Properties
  Accessible surface: 718.325  Positive charged surface: 547.537  Negative charged surface: 170.788  Volume: 407.625
  Hydrophobic surface: 576.807  Hydrophilic surface: 141.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02042358
IFLAB-ZINC04330464