NCID-ZINC04774594

MMsINC code: MMs02403855

• Type: Neutral
• Formula: C₃₄H₃₇N₆+
• SMILES: [nH+]1c2c(ccc(N)c2)c(NCCCCCCCCNc2c3c(nc4c2cccc4)cc(N)cc3)c2c1cccc2
• InChI: InChI=1/C34H36N6/c35-23-15-17-27-31(21-23)39-29-13-7-5-11-25(29)33(27)37-19-9-3-1-2-4-10-20-38-34-26-12-6-8-14-30(26)40-32-22-24(36)16-18-28(32)34/h5-8,11-18,21-22H,1-4,9-10,19-20,35-36H2,(H,37,39)(H,38,40)/p+1

Potential Energy
Epot(MMFF94)=149.83 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.712 g/mol
• logS: -8.89747
• SlogP: 7.5375
• Reactive groups: 0

Topological Properties

• Globularity: 0.00973347
• Sterimol/B1: 2.43664
• Sterimol/B2: 3.09323
• Sterimol/B3: 3.32698
• Sterimol/B4: 10.7157
• Sterimol/L: 24.4986

Surface and Volume Properties

• Accessible surface: 941.881
• Positive charged surface: 645.557
• Negative charged surface: 277.395
• Volume: 546.75
• Hydrophobic surface: 721.395
• Hydrophilic surface: 220.486

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 3
• 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