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CHEMDIV-ZINC06737420

 MMsINC code: MMs01005650
Type: Ionized
Formula: C24H28FN4O+
SMILES:   Fc1ccc(-n2ncc(C(=O)Nc3c(cc(cc3C)C)C)c2C2CC[NH2+]CC2)cc1
InChI:   InChI=1/C24H27FN4O/c1-15-12-16(2)22(17(3)13-15)28-24(30)21-14-27-29(20-6-4-19(25)5-7-20)23(21)18-8-10-26-11-9-18/h4-7,12-14,18,26H,8-11H2,1-3H3,(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -4.95606  SlogP: 3.62976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841971  Sterimol/B1: 3.71781  Sterimol/B2: 4.90419  Sterimol/B3: 5.1337
  Sterimol/B4: 5.57706  Sterimol/L: 19.2343 
 
 Surface and Volume Properties
  Accessible surface: 670.669  Positive charged surface: 444.002  Negative charged surface: 226.667  Volume: 403.25
  Hydrophobic surface: 613.369  Hydrophilic surface: 57.3
 
 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:


MMs01005649
CHEMDIV-ZINC06737420