ENAMINE-ZINC03237512

MMsINC code: MMs01322831

• Type: Neutral
• Formula: C₂₄H₂₇ClN₂O₂
• SMILES: Clc1cc(C(=O)c2ccccc2)c(NC(=O)CNC(C)C2C3CC(C2)CC3)cc1
• InChI: InChI=1/C24H27ClN2O2/c1-15(20-12-16-7-8-18(20)11-16)26-14-23(28)27-22-10-9-19(25)13-21(22)24(29)17-5-3-2-4-6-17/h2-6,9-10,13,15-16,18,20,26H,7-8,11-12,14H2,1H3,(H,27,28)/t15-,16-,18+,20-/m1/s1

Potential Energy
Epot(MMFF94)=131.233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.945 g/mol
• logS: -7.07577
• SlogP: 4.9238
• Reactive groups: 0

Topological Properties

• Globularity: 0.124384
• Sterimol/B1: 2.1506
• Sterimol/B2: 3.48726
• Sterimol/B3: 6.66023
• Sterimol/B4: 8.37164
• Sterimol/L: 17.1533

Surface and Volume Properties

• Accessible surface: 690.661
• Positive charged surface: 398.588
• Negative charged surface: 292.073
• Volume: 401.125
• Hydrophobic surface: 599.377
• Hydrophilic surface: 91.284

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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