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ASINEX-ZINC04426728

 MMsINC code: MMs00335299
Type: Ionized
Formula: C23H30NO+
SMILES:   OC1(CC([NH2+]C(C1CC)c1ccccc1)c1ccccc1)CC(C)=C
InChI:   InChI=1/C23H29NO/c1-4-20-22(19-13-9-6-10-14-19)24-21(18-11-7-5-8-12-18)16-23(20,25)15-17(2)3/h5-14,20-22,24-25H,2,4,15-16H2,1,3H3/p+1/t20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.499 g/mol  logS: -4.95772  SlogP: 4.3506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248894  Sterimol/B1: 2.49432  Sterimol/B2: 3.1157  Sterimol/B3: 6.25387
  Sterimol/B4: 9.47444  Sterimol/L: 13.0918 
 
 Surface and Volume Properties
  Accessible surface: 613.691  Positive charged surface: 391.382  Negative charged surface: 222.309  Volume: 371.75
  Hydrophobic surface: 532.538  Hydrophilic surface: 81.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00335298
ASINEX-ZINC04426728