NCID-ZINC01689837

MMsINC code: MMs02322241

• Type: Neutral
• Formula: C₂₀H₃₁N₃+2
• SMILES: [nH+]1c2c(CCCC2)c(NCCC[NH+](CC)CC)c2c1cccc2
• InChI: InChI=1/C20H29N3/c1-3-23(4-2)15-9-14-21-20-16-10-5-7-12-18(16)22-19-13-8-6-11-17(19)20/h5,7,10,12H,3-4,6,8-9,11,13-15H2,1-2H3,(H,21,22)/p+2

Potential Energy
Epot(MMFF94)=68.8604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.489 g/mol
• logS: -3.56399
• SlogP: 2.25934
• Reactive groups: 0

Topological Properties

• Globularity: 0.055049
• Sterimol/B1: 2.3319
• Sterimol/B2: 4.21744
• Sterimol/B3: 5.01259
• Sterimol/B4: 8.06609
• Sterimol/L: 15.2057

Surface and Volume Properties

• Accessible surface: 626.49
• Positive charged surface: 481.755
• Negative charged surface: 139.896
• Volume: 350
• Hydrophobic surface: 522.105
• Hydrophilic surface: 104.385

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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