ASINEX-ZINC02843376

MMsINC code: MMs00279154

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₂
• SMILES: O=C(NC1CCCCC1)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C19H25N3O2/c1-13(23)21-18(19(24)22-15-7-3-2-4-8-15)11-14-12-20-17-10-6-5-9-16(14)17/h5-6,9-10,12,15,18,20H,2-4,7-8,11H2,1H3,(H,21,23)(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=71.4169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.428 g/mol
• logS: -3.53345
• SlogP: 2.66397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0445094
• Sterimol/B1: 2.11909
• Sterimol/B2: 3.19223
• Sterimol/B3: 3.44961
• Sterimol/B4: 8.12111
• Sterimol/L: 17.5756

Surface and Volume Properties

• Accessible surface: 575.498
• Positive charged surface: 394.99
• Negative charged surface: 177.59
• Volume: 328.5
• Hydrophobic surface: 466.018
• Hydrophilic surface: 109.48

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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