ASINEX-ZINC00612079

MMsINC code: MMs00140728

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=62.671 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: 0.068257
• Sterimol/B1: 2.26919
• Sterimol/B2: 2.85299
• Sterimol/B3: 4.39825
• Sterimol/B4: 10.3042
• Sterimol/L: 16.3954

Surface and Volume Properties

• Accessible surface: 596.67
• Positive charged surface: 404.258
• Negative charged surface: 188.662
• Volume: 329.875
• Hydrophobic surface: 493.798
• Hydrophilic surface: 102.872

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