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IBS-ZINC04900746

 MMsINC code: MMs01906725
Type: Ionized
Formula: C28H30NO+
SMILES:   OC1(CC([NH2+]C(C1C)c1ccc(cc1)C)c1ccc(cc1)C)C#Cc1ccccc1
InChI:   InChI=1/C28H29NO/c1-20-9-13-24(14-10-20)26-19-28(30,18-17-23-7-5-4-6-8-23)22(3)27(29-26)25-15-11-21(2)12-16-25/h4-16,22,26-27,29-30H,19H2,1-3H3/p+1/t22-,26-,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.554 g/mol  logS: -7.06448  SlogP: 4.66285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261043  Sterimol/B1: 3.81233  Sterimol/B2: 5.92806  Sterimol/B3: 6.50576
  Sterimol/B4: 7.35295  Sterimol/L: 16.6688 
 
 Surface and Volume Properties
  Accessible surface: 691.159  Positive charged surface: 434.514  Negative charged surface: 256.645  Volume: 429.625
  Hydrophobic surface: 617.389  Hydrophilic surface: 73.77
 
 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:


MMs01906724
IBS-ZINC04900746