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IBS-ZINC05177540

 MMsINC code: MMs01927592
Type: Neutral
Formula: C24H28N2O
SMILES:   OC(Cc1ccccc1)CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C
InChI:   InChI=1/C24H28N2O/c1-17-10-11-22-21(14-17)20-8-5-9-23-24(20)26(22)13-12-25(23)16-19(27)15-18-6-3-2-4-7-18/h2-4,6-7,10-11,14,19,23,27H,5,8-9,12-13,15-16H2,1H3/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -4.43016  SlogP: 4.60816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645712  Sterimol/B1: 3.56713  Sterimol/B2: 3.75097  Sterimol/B3: 4.81044
  Sterimol/B4: 6.70047  Sterimol/L: 19.2194 
 
 Surface and Volume Properties
  Accessible surface: 642.682  Positive charged surface: 438.18  Negative charged surface: 199.11  Volume: 374.125
  Hydrophobic surface: 615.265  Hydrophilic surface: 27.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01927593
IBS-ZINC05177540