PUBCHEM-ZINC01379629

MMsINC code: MMs02800592

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₂
• SMILES: O=C(Nc1cccc(C)c1C)C1N(CCC1)C(=O)NC1CCCCC1
• InChI: InChI=1/C20H29N3O2/c1-14-8-6-11-17(15(14)2)22-19(24)18-12-7-13-23(18)20(25)21-16-9-4-3-5-10-16/h6,8,11,16,18H,3-5,7,9-10,12-13H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=71.3439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.471 g/mol
• logS: -4.15268
• SlogP: 3.74864
• Reactive groups: 0

Topological Properties

• Globularity: 0.0442689
• Sterimol/B1: 3.19541
• Sterimol/B2: 3.33677
• Sterimol/B3: 3.39272
• Sterimol/B4: 8.42898
• Sterimol/L: 16.9668

Surface and Volume Properties

• Accessible surface: 621.96
• Positive charged surface: 450.735
• Negative charged surface: 171.225
• Volume: 352.875
• Hydrophobic surface: 577.712
• Hydrophilic surface: 44.248

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