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CHEMDIV-ZINC07000464

 MMsINC code: MMs01069324
Type: Ionized
Formula: C23H26FN4O+
SMILES:   Fc1ccc(-n2ncc(C(=O)Nc3cc(cc(c3)C)C)c2C2CC[NH2+]CC2)cc1
InChI:   InChI=1/C23H25FN4O/c1-15-11-16(2)13-19(12-15)27-23(29)21-14-26-28(20-5-3-18(24)4-6-20)22(21)17-7-9-25-10-8-17/h3-6,11-14,17,25H,7-10H2,1-2H3,(H,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -5.10904  SlogP: 3.32134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552343  Sterimol/B1: 2.39987  Sterimol/B2: 3.00042  Sterimol/B3: 4.11269
  Sterimol/B4: 8.51932  Sterimol/L: 18.4779 
 
 Surface and Volume Properties
  Accessible surface: 669.424  Positive charged surface: 444.453  Negative charged surface: 224.971  Volume: 387.375
  Hydrophobic surface: 604.093  Hydrophilic surface: 65.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01069323
CHEMDIV-ZINC07000464