ENAMINE-ZINC06649967

MMsINC code: MMs01691019

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=46.7624 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: 0.0446809
• Sterimol/B1: 2.22142
• Sterimol/B2: 4.13646
• Sterimol/B3: 4.91412
• Sterimol/B4: 6.06404
• Sterimol/L: 19.0896

Surface and Volume Properties

• Accessible surface: 641.004
• Positive charged surface: 434.952
• Negative charged surface: 206.052
• Volume: 341.5
• Hydrophobic surface: 520.3
• Hydrophilic surface: 120.704

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