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CHEMDIV-ZINC02789371

 MMsINC code: MMs00888032
Type: Ionized
Formula: C25H32N3O+
SMILES:   O=C(NCCC[NH+](CC)CC)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H31N3O/c1-5-28(6-2)15-9-14-26-25(29)22-17-24(20-13-12-18(3)19(4)16-20)27-23-11-8-7-10-21(22)23/h7-8,10-13,16-17H,5-6,9,14-15H2,1-4H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.551 g/mol  logS: -6.19226  SlogP: 3.56324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810906  Sterimol/B1: 3.09831  Sterimol/B2: 3.75269  Sterimol/B3: 6.2071
  Sterimol/B4: 10.7552  Sterimol/L: 17.7115 
 
 Surface and Volume Properties
  Accessible surface: 751.759  Positive charged surface: 500.809  Negative charged surface: 241.538  Volume: 420.875
  Hydrophobic surface: 638.58  Hydrophilic surface: 113.179
 
 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:


MMs00888031
CHEMDIV-ZINC02789371