ANALYTICONDISCOVERY-ZINC03838938

MMsINC code: MMs00026295

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₃
• SMILES: O=C1N2C(C(NC(=O)NC(C)C)CC2)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C18H24N4O3/c1-11(2)19-18(25)21-13-8-9-22-15(13)16(23)20-14(17(22)24)10-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,20,23)(H2,19,21,25)/t13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=70.3701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.415 g/mol
• logS: -2.82672
• SlogP: 0.40457
• Reactive groups: 1

Topological Properties

• Globularity: 0.0354746
• Sterimol/B1: 2.78275
• Sterimol/B2: 2.84708
• Sterimol/B3: 3.24275
• Sterimol/B4: 8.06064
• Sterimol/L: 18.1326

Surface and Volume Properties

• Accessible surface: 609.366
• Positive charged surface: 401.071
• Negative charged surface: 208.295
• Volume: 331.875
• Hydrophobic surface: 429.159
• Hydrophilic surface: 180.207

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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