CHEMDIV-ZINC03626261

MMsINC code: MMs00911991

• Type: Neutral
• Formula: C₂₃H₂₉ClN₂O₂
• SMILES: Clc1ccc(cc1)C(N(Cc1ccccc1)CCO)C(=O)NC1CCCCC1
• InChI: InChI=1/C23H29ClN2O2/c24-20-13-11-19(12-14-20)22(23(28)25-21-9-5-2-6-10-21)26(15-16-27)17-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,21-22,27H,2,5-6,9-10,15-17H2,(H,25,28)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=149.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.95 g/mol
• logS: -5.19969
• SlogP: 4.6864
• Reactive groups: 0

Topological Properties

• Globularity: 0.182902
• Sterimol/B1: 2.09756
• Sterimol/B2: 3.56438
• Sterimol/B3: 7.05867
• Sterimol/B4: 9.30009
• Sterimol/L: 16.5527

Surface and Volume Properties

• Accessible surface: 672.933
• Positive charged surface: 421.859
• Negative charged surface: 251.074
• Volume: 393.125
• Hydrophobic surface: 612.164
• Hydrophilic surface: 60.769

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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