NCID-ZINC05373022

MMsINC code: MMs02456595

• Type: Neutral
• Formula: C₃₆H₃₉N₄+
• SMILES: [nH+]1c2c(cc(cc2)CC)c(NCCCCCCNc2c3cc(ccc3nc3c2cccc3)CC)c2c1cccc2
• InChI: InChI=1/C36H38N4/c1-3-25-17-19-33-29(23-25)35(27-13-7-9-15-31(27)39-33)37-21-11-5-6-12-22-38-36-28-14-8-10-16-32(28)40-34-20-18-26(4-2)24-30(34)36/h7-10,13-20,23-24H,3-6,11-12,21-22H2,1-2H3,(H,37,39)(H,38,40)/p+1

Potential Energy
Epot(MMFF94)=145.534 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.736 g/mol
• logS: -10.4036
• SlogP: 8.71764
• Reactive groups: 0

Topological Properties

• Globularity: 0.0162454
• Sterimol/B1: 2.30633
• Sterimol/B2: 2.51375
• Sterimol/B3: 4.0734
• Sterimol/B4: 11.8428
• Sterimol/L: 22.2319

Surface and Volume Properties

• Accessible surface: 948.112
• Positive charged surface: 624.282
• Negative charged surface: 304.384
• Volume: 560.5
• Hydrophobic surface: 811.123
• Hydrophilic surface: 136.989

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0