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CHEMDIV-ZINC06737078

 MMsINC code: MMs01005189
Type: Ionized
Formula: C24H32N3O2+
SMILES:   OC(C[NH+]1CCN(CC1)c1cccc(C)c1C)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C24H31N3O2/c1-17-5-4-6-22(18(17)2)26-13-11-25(12-14-26)16-24(29)21-7-8-23-20(15-21)9-10-27(23)19(3)28/h4-8,15,24,29H,9-14,16H2,1-3H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -3.82171  SlogP: 1.74641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337071  Sterimol/B1: 2.57242  Sterimol/B2: 2.75824  Sterimol/B3: 4.62953
  Sterimol/B4: 5.81361  Sterimol/L: 21.7997 
 
 Surface and Volume Properties
  Accessible surface: 702.397  Positive charged surface: 499.88  Negative charged surface: 202.517  Volume: 412.875
  Hydrophobic surface: 606.547  Hydrophilic surface: 95.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01005188
CHEMDIV-ZINC06737078