PUBCHEM-ZINC01340874

MMsINC code: MMs02797947

• Type: Neutral
• Formula: C₂₃H₂₃N₃O
• SMILES: O=C(NCCc1ccccc1)c1cccnc1Nc1cc2CCCc2cc1
• InChI: InChI=1/C23H23N3O/c27-23(25-15-13-17-6-2-1-3-7-17)21-10-5-14-24-22(21)26-20-12-11-18-8-4-9-19(18)16-20/h1-3,5-7,10-12,14,16H,4,8-9,13,15H2,(H,24,26)(H,25,27)

Potential Energy
Epot(MMFF94)=91.4388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.457 g/mol
• logS: -5.39484
• SlogP: 4.28631
• Reactive groups: 0

Topological Properties

• Globularity: 0.034705
• Sterimol/B1: 2.54771
• Sterimol/B2: 3.60755
• Sterimol/B3: 3.70499
• Sterimol/B4: 9.20937
• Sterimol/L: 19.3257

Surface and Volume Properties

• Accessible surface: 666.821
• Positive charged surface: 438.204
• Negative charged surface: 228.617
• Volume: 361.5
• Hydrophobic surface: 614.733
• Hydrophilic surface: 52.088

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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