AURORAFEINCHEMIE-ZINC06664374

MMsINC code: MMs00477384

• Type: Neutral
• Formula: C₂₅H₃₂N₂O₂
• SMILES: O=C1C2C(=NC=3C(C2c2ccc(N(C)C)cc2)C(=O)CC(C=3)(C)C)CC(C1)(C)C
• InChI: InChI=1/C25H32N2O2/c1-24(2)11-17-22(19(28)13-24)21(15-7-9-16(10-8-15)27(5)6)23-18(26-17)12-25(3,4)14-20(23)29/h7-11,21-23H,12-14H2,1-6H3/t21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=104.172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.543 g/mol
• logS: -4.63188
• SlogP: 4.7952
• Reactive groups: 0

Topological Properties

• Globularity: 0.131711
• Sterimol/B1: 2.438
• Sterimol/B2: 2.80463
• Sterimol/B3: 4.4972
• Sterimol/B4: 11.0599
• Sterimol/L: 15.1179

Surface and Volume Properties

• Accessible surface: 654.524
• Positive charged surface: 479.334
• Negative charged surface: 175.191
• Volume: 403.125
• Hydrophobic surface: 525.787
• Hydrophilic surface: 128.737

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1