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PUBCHEM-ZINC00978411

 MMsINC code: MMs02747966
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(CC(O)CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)c1ccccc1C
InChI:   InChI=1/C25H30N2O2/c1-17-10-11-22-21(14-17)20-7-5-8-23-25(20)27(22)13-12-26(23)15-19(28)16-29-24-9-4-3-6-18(24)2/h3-4,6,9-11,14,19,23,28H,5,7-8,12-13,15-16H2,1-2H3/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -4.60598  SlogP: 4.75291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276109  Sterimol/B1: 3.32529  Sterimol/B2: 3.71437  Sterimol/B3: 3.73693
  Sterimol/B4: 6.67346  Sterimol/L: 21.3127 
 
 Surface and Volume Properties
  Accessible surface: 697.677  Positive charged surface: 477.815  Negative charged surface: 213.954  Volume: 399.875
  Hydrophobic surface: 654.714  Hydrophilic surface: 42.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02747967
PUBCHEM-ZINC00978411