NCID-ZINC05499489

MMsINC code: MMs02468437

• Type: Neutral
• Formula: C₂₇H₃₆N₄+2
• SMILES: [NH+]12C(C3[NH+](CCc4c3[nH]c3c4cccc3)C1c1ccc(N(CC)CC)cc1)CCCC2
• InChI: InChI=1/C27H34N4/c1-3-29(4-2)20-14-12-19(13-15-20)27-30-17-8-7-11-24(30)26-25-22(16-18-31(26)27)21-9-5-6-10-23(21)28-25/h5-6,9-10,12-15,24,26-28H,3-4,7-8,11,16-18H2,1-2H3/p+2/t24-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=91.2839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.613 g/mol
• logS: -4.86558
• SlogP: 2.83697
• Reactive groups: 0

Topological Properties

• Globularity: 0.105336
• Sterimol/B1: 2.54033
• Sterimol/B2: 5.84654
• Sterimol/B3: 6.11262
• Sterimol/B4: 6.71866
• Sterimol/L: 18.7843

Surface and Volume Properties

• Accessible surface: 716.492
• Positive charged surface: 533.95
• Negative charged surface: 176.788
• Volume: 443.875
• Hydrophobic surface: 624.32
• Hydrophilic surface: 92.172

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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