ENAMINE-ZINC06787840

MMsINC code: MMs01697727

• Type: Neutral
• Formula: C₂₅H₃₂N₃O₃+
• SMILES: O1CCCC1C(=O)N1CC[NH+](CC1)CC(=O)NC(C)c1ccc(cc1)-c1ccccc1
• InChI: InChI=1/C25H31N3O3/c1-19(20-9-11-22(12-10-20)21-6-3-2-4-7-21)26-24(29)18-27-13-15-28(16-14-27)25(30)23-8-5-17-31-23/h2-4,6-7,9-12,19,23H,5,8,13-18H2,1H3,(H,26,29)/p+1/t19-,23+/m0/s1

Potential Energy
Epot(MMFF94)=111.839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.549 g/mol
• logS: -5.06854
• SlogP: 1.5324
• Reactive groups: 0

Topological Properties

• Globularity: 0.034293
• Sterimol/B1: 2.29134
• Sterimol/B2: 3.20872
• Sterimol/B3: 4.36699
• Sterimol/B4: 7.4861
• Sterimol/L: 24.1566

Surface and Volume Properties

• Accessible surface: 755.974
• Positive charged surface: 536.152
• Negative charged surface: 215.182
• Volume: 432.25
• Hydrophobic surface: 638.593
• Hydrophilic surface: 117.381

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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