ENAMINE-ZINC06606816

MMsINC code: MMs01685151

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₂
• SMILES: O1CCCC1CN1CCN(CC1)C(C(=O)Nc1cc(ccc1C)C)c1ccccc1
• InChI: InChI=1/C25H33N3O2/c1-19-10-11-20(2)23(17-19)26-25(29)24(21-7-4-3-5-8-21)28-14-12-27(13-15-28)18-22-9-6-16-30-22/h3-5,7-8,10-11,17,22,24H,6,9,12-16,18H2,1-2H3,(H,26,29)/t22-,24+/m1/s1

Potential Energy
Epot(MMFF94)=158.628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.558 g/mol
• logS: -4.6289
• SlogP: 3.87534
• Reactive groups: 0

Topological Properties

• Globularity: 0.089383
• Sterimol/B1: 2.43003
• Sterimol/B2: 2.72945
• Sterimol/B3: 5.97297
• Sterimol/B4: 11.8556
• Sterimol/L: 18.0426

Surface and Volume Properties

• Accessible surface: 727.603
• Positive charged surface: 524.848
• Negative charged surface: 202.755
• Volume: 421.375
• Hydrophobic surface: 700.245
• Hydrophilic surface: 27.358

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 1