ASINEX-ZINC04882533

MMsINC code: MMs00393111

• Type: Neutral
• Formula: C₂₆H₃₇N₃O
• SMILES: O=C(NC12CC3CC(C1)CC(C2)C3)NC1CC2N(C(C1)CCC2)Cc1ccccc1
• InChI: InChI=1/C26H37N3O/c30-25(28-26-14-19-9-20(15-26)11-21(10-19)16-26)27-22-12-23-7-4-8-24(13-22)29(23)17-18-5-2-1-3-6-18/h1-3,5-6,19-24H,4,7-17H2,(H2,27,28,30)/t19-,20+,21-,22-,23-,24+,26-

Potential Energy
Epot(MMFF94)=61.6872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.602 g/mol
• logS: -5.40313
• SlogP: 5.1065
• Reactive groups: 1

Topological Properties

• Globularity: 0.072837
• Sterimol/B1: 2.59405
• Sterimol/B2: 3.87079
• Sterimol/B3: 4.10152
• Sterimol/B4: 7.3852
• Sterimol/L: 19.1861

Surface and Volume Properties

• Accessible surface: 683.079
• Positive charged surface: 517.827
• Negative charged surface: 165.252
• Volume: 419
• Hydrophobic surface: 635.867
• Hydrophilic surface: 47.212

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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