ENAMINE-ZINC03203834

MMsINC code: MMs01305206

• Type: Neutral
• Formula: C₃₆H₄₈N₂O₂
• SMILES: O(CC)C1CCC2=C(N(Cc3ccc(cc3)CN3c4c(ccc(OCC)c4)C(=CC3(C)C)C)C(C=C2C)(C)C)C1
• InChI: InChI=1/C36H48N2O2/c1-9-39-29-15-17-31-25(3)21-35(5,6)37(33(31)19-29)23-27-11-13-28(14-12-27)24-38-34-20-30(40-10-2)16-18-32(34)26(4)22-36(38,7)8/h11-15,17,19,21-22,30H,9-10,16,18,20,23-24H2,1-8H3/t30-/m0/s1

Potential Energy
Epot(MMFF94)=219.708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.792 g/mol
• logS: -7.74701
• SlogP: 9.2038
• Reactive groups: 0

Topological Properties

• Globularity: 0.0981938
• Sterimol/B1: 2.43862
• Sterimol/B2: 2.5161
• Sterimol/B3: 7.36113
• Sterimol/B4: 13.0144
• Sterimol/L: 17.9262

Surface and Volume Properties

• Accessible surface: 893.578
• Positive charged surface: 643.889
• Negative charged surface: 249.689
• Volume: 574.75
• Hydrophobic surface: 747.383
• Hydrophilic surface: 146.195

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0