PUBCHEM-ZINC04761933

MMsINC code: MMs03167543

• Type: Neutral
• Formula: C₁₅H₂₃N₃O₂
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N)C(N)C(CC)C
• InChI: InChI=1/C15H23N3O2/c1-3-10(2)13(16)15(20)18-12(14(17)19)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H2,17,19)(H,18,20)/t10-,12+,13+/m1/s1

Potential Energy
Epot(MMFF94)=75.0775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.368 g/mol
• logS: -2.80837
• SlogP: 0.57257
• Reactive groups: 0

Topological Properties

• Globularity: 0.113764
• Sterimol/B1: 2.45065
• Sterimol/B2: 4.44719
• Sterimol/B3: 5.17427
• Sterimol/B4: 6.70357
• Sterimol/L: 14.3367

Surface and Volume Properties

• Accessible surface: 521.813
• Positive charged surface: 337.608
• Negative charged surface: 184.204
• Volume: 286
• Hydrophobic surface: 328.306
• Hydrophilic surface: 193.507

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