CHEMDIV-ZINC06946981

MMsINC code: MMs01067677

• Type: Neutral
• Formula: C₁₇H₂₃N₃O
• SMILES: O=C(NC1CCCN(C1)CC)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C17H23N3O/c1-2-20-9-5-6-14(12-20)19-17(21)10-13-11-18-16-8-4-3-7-15(13)16/h3-4,7-8,11,14,18H,2,5-6,9-10,12H2,1H3,(H,19,21)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=48.9043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 285.391 g/mol
• logS: -2.65986
• SlogP: 2.31087
• Reactive groups: 0

Topological Properties

• Globularity: 0.0641685
• Sterimol/B1: 3.1335
• Sterimol/B2: 3.35829
• Sterimol/B3: 4.22469
• Sterimol/B4: 6.12655
• Sterimol/L: 16.7249

Surface and Volume Properties

• Accessible surface: 561.068
• Positive charged surface: 400.429
• Negative charged surface: 156.829
• Volume: 294.625
• Hydrophobic surface: 457.331
• Hydrophilic surface: 103.737

Pharmacophoric Properties

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