ANALYTICONDISCOVERY-ZINC03838888

MMsINC code: MMs00026262

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₃
• SMILES: O=C1N2C(CC(NC(=O)NC(C)C)C2)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C18H24N4O3/c1-11(2)19-18(25)20-13-9-15-16(23)21-14(17(24)22(15)10-13)8-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,21,23)(H2,19,20,25)/t13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=69.149 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: 0.0333471
• Sterimol/B1: 2.33216
• Sterimol/B2: 3.56942
• Sterimol/B3: 4.12003
• Sterimol/B4: 4.95705
• Sterimol/L: 19.9762

Surface and Volume Properties

• Accessible surface: 618.098
• Positive charged surface: 403.872
• Negative charged surface: 214.225
• Volume: 334
• Hydrophobic surface: 424.244
• Hydrophilic surface: 193.854

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