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CHEMDIV-ZINC06746402

 MMsINC code: MMs01009325
Type: Ionized
Formula: C25H36N3O3+
SMILES:   O1C2(CCCCC2)C(C(=O)NCC[NH+]2CCN(CC2)c2cccc(C)c2C)=C(C)C1=O
InChI:   InChI=1/C25H35N3O3/c1-18-8-7-9-21(19(18)2)28-16-14-27(15-17-28)13-12-26-23(29)22-20(3)24(30)31-25(22)10-5-4-6-11-25/h7-9H,4-6,10-17H2,1-3H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.581 g/mol  logS: -4.7021  SlogP: 1.70074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391527  Sterimol/B1: 3.28052  Sterimol/B2: 3.30069  Sterimol/B3: 4.03042
  Sterimol/B4: 7.81926  Sterimol/L: 20.4687 
 
 Surface and Volume Properties
  Accessible surface: 745.027  Positive charged surface: 548.644  Negative charged surface: 196.383  Volume: 440.625
  Hydrophobic surface: 638.974  Hydrophilic surface: 106.053
 
 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:


MMs01009324
CHEMDIV-ZINC06746402