NCID-ZINC01611505

MMsINC code: MMs02262138

• Type: Neutral
• Formula: C₂₅H₂₇N₄O₃+
• SMILES: O=C(NC(Cc1ccccc1)C(=O)NC(C(=O)N)C)c1ccc[n+](c1)Cc1ccccc1
• InChI: InChI=1/C25H26N4O3/c1-18(23(26)30)27-25(32)22(15-19-9-4-2-5-10-19)28-24(31)21-13-8-14-29(17-21)16-20-11-6-3-7-12-20/h2-14,17-18,22H,15-16H2,1H3,(H3-,26,27,28,30,31,32)/p+1/t18-,22+/m1/s1

Potential Energy
Epot(MMFF94)=114.103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.516 g/mol
• logS: -4.5181
• SlogP: 1.61987
• Reactive groups: 0

Topological Properties

• Globularity: 0.118376
• Sterimol/B1: 3.15256
• Sterimol/B2: 4.25168
• Sterimol/B3: 6.04452
• Sterimol/B4: 9.13198
• Sterimol/L: 18.7908

Surface and Volume Properties

• Accessible surface: 750.172
• Positive charged surface: 455.548
• Negative charged surface: 294.624
• Volume: 425.375
• Hydrophobic surface: 540.576
• Hydrophilic surface: 209.596

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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