ENAMINE-ZINC06649962

MMsINC code: MMs01691015

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₂
• SMILES: O=C(NC(=O)NCc1ccccc1)CN1CCCC1c1n(ccc1)C
• InChI: InChI=1/C19H24N4O2/c1-22-11-5-9-16(22)17-10-6-12-23(17)14-18(24)21-19(25)20-13-15-7-3-2-4-8-15/h2-5,7-9,11,17H,6,10,12-14H2,1H3,(H2,20,21,24,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=52.777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.427 g/mol
• logS: -2.46786
• SlogP: 2.9091
• Reactive groups: 0

Topological Properties

• Globularity: 0.0429066
• Sterimol/B1: 2.51354
• Sterimol/B2: 4.38203
• Sterimol/B3: 4.95113
• Sterimol/B4: 5.91397
• Sterimol/L: 19.3629

Surface and Volume Properties

• Accessible surface: 640.632
• Positive charged surface: 433.12
• Negative charged surface: 207.512
• Volume: 343.375
• Hydrophobic surface: 522.933
• Hydrophilic surface: 117.699

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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