ASINEX-ZINC04883411

MMsINC code: MMs00393325

• Type: Neutral
• Formula: C₂₀H₂₄ClN₃O₂
• SMILES: Clc1cc(NC(=O)NC2CC3N(C(C2)CCC3)Cc2occc2)ccc1
• InChI: InChI=1/C20H24ClN3O2/c21-14-4-1-5-15(10-14)22-20(25)23-16-11-17-6-2-7-18(12-16)24(17)13-19-8-3-9-26-19/h1,3-5,8-10,16-18H,2,6-7,11-13H2,(H2,22,23,25)/t16-,17-,18+

Potential Energy
Epot(MMFF94)=52.4913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.884 g/mol
• logS: -4.88637
• SlogP: 4.9066
• Reactive groups: 0

Topological Properties

• Globularity: 0.0993027
• Sterimol/B1: 3.09404
• Sterimol/B2: 4.6487
• Sterimol/B3: 4.87286
• Sterimol/B4: 6.10488
• Sterimol/L: 18.1452

Surface and Volume Properties

• Accessible surface: 626.046
• Positive charged surface: 363.881
• Negative charged surface: 262.165
• Volume: 350.25
• Hydrophobic surface: 551.729
• Hydrophilic surface: 74.317

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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