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CHEMDIV-ZINC02738813

 MMsINC code: MMs00887251
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H29N3O2/c1-18-8-9-20(16-19(18)2)24-17-22(21-6-3-4-7-23(21)27-24)25(29)26-10-5-11-28-12-14-30-15-13-28/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.82932  SlogP: 2.55364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227771  Sterimol/B1: 2.36472  Sterimol/B2: 2.83503  Sterimol/B3: 3.89738
  Sterimol/B4: 12.0655  Sterimol/L: 19.6313 
 
 Surface and Volume Properties
  Accessible surface: 742.615  Positive charged surface: 515.463  Negative charged surface: 218.624  Volume: 416.75
  Hydrophobic surface: 645.402  Hydrophilic surface: 97.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00887250
CHEMDIV-ZINC02738813