NCID-ZINC01584572

MMsINC code: MMs02241193

• Type: Neutral
• Formula: C₂₀H₂₇ClN₃+
• SMILES: Clc1cc2nccc(NCCC3C4[NH+](CCC3)CCCC4)c2cc1
• InChI: InChI=1/C20H26ClN3/c21-16-6-7-17-18(9-11-23-19(17)14-16)22-10-8-15-4-3-13-24-12-2-1-5-20(15)24/h6-7,9,11,14-15,20H,1-5,8,10,12-13H2,(H,22,23)/p+1/t15-,20-/m1/s1

Potential Energy
Epot(MMFF94)=57.3771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.91 g/mol
• logS: -3.9623
• SlogP: 3.5376
• Reactive groups: 0

Topological Properties

• Globularity: 0.0342591
• Sterimol/B1: 2.63683
• Sterimol/B2: 2.65077
• Sterimol/B3: 3.79535
• Sterimol/B4: 7.26889
• Sterimol/L: 18.2528

Surface and Volume Properties

• Accessible surface: 619.447
• Positive charged surface: 434.572
• Negative charged surface: 178.902
• Volume: 351.375
• Hydrophobic surface: 566.553
• Hydrophilic surface: 52.894

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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