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CHEMDIV-ZINC07000499

 MMsINC code: MMs01069350
Type: Ionized
Formula: C26H33N4O+
SMILES:   O=C(Nc1cc(cc(c1)C)C)c1cnn(c1C1CC[NH2+]CC1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H32N4O/c1-17(2)20-5-7-23(8-6-20)30-25(21-9-11-27-12-10-21)24(16-28-30)26(31)29-22-14-18(3)13-19(4)15-22/h5-8,13-17,21,27H,9-12H2,1-4H3,(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -6.31842  SlogP: 4.30564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447215  Sterimol/B1: 3.63436  Sterimol/B2: 3.8242  Sterimol/B3: 4.19059
  Sterimol/B4: 7.34379  Sterimol/L: 20.3029 
 
 Surface and Volume Properties
  Accessible surface: 744.119  Positive charged surface: 532.435  Negative charged surface: 211.684  Volume: 440.125
  Hydrophobic surface: 643.717  Hydrophilic surface: 100.402
 
 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:


MMs01069349
CHEMDIV-ZINC07000499