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CHEMBRIDGE-ZINC04083882

 MMsINC code: MMs00761378
Type: Ionized
Formula: C25H26N3O+
SMILES:   O=C1N2c3c(cc(cc3C(=CC2(C)C)C)C)C12[NH2+]CCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C25H25N3O/c1-14-11-18-15(2)13-24(3,4)28-21(18)19(12-14)25(23(28)29)22-17(9-10-26-25)16-7-5-6-8-20(16)27-22/h5-8,11-13,26-27H,9-10H2,1-4H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.503 g/mol  logS: -5.82748  SlogP: 3.69299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270092  Sterimol/B1: 1.98072  Sterimol/B2: 4.72223  Sterimol/B3: 5.99282
  Sterimol/B4: 9.62362  Sterimol/L: 15.9248 
 
 Surface and Volume Properties
  Accessible surface: 638.466  Positive charged surface: 427.691  Negative charged surface: 205.104  Volume: 388.125
  Hydrophobic surface: 543.432  Hydrophilic surface: 95.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00761377
CHEMBRIDGE-ZINC04083882