CHEMDIV-ZINC05056485

MMsINC code: MMs00984634

• Type: Neutral
• Formula: C₂₅H₃₅N₃O₂
• SMILES: o1c(nc(CN2CC(CCC2)C(=O)NC2CCCCC2C)c1C)-c1cc(ccc1)C
• InChI: InChI=1/C25H35N3O2/c1-17-8-6-10-20(14-17)25-27-23(19(3)30-25)16-28-13-7-11-21(15-28)24(29)26-22-12-5-4-9-18(22)2/h6,8,10,14,18,21-22H,4-5,7,9,11-13,15-16H2,1-3H3,(H,26,29)/t18-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=65.6494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.574 g/mol
• logS: -5.85109
• SlogP: 5.13174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498372
• Sterimol/B1: 2.62104
• Sterimol/B2: 4.8898
• Sterimol/B3: 5.48121
• Sterimol/B4: 5.8077
• Sterimol/L: 21.1402

Surface and Volume Properties

• Accessible surface: 739.89
• Positive charged surface: 524.83
• Negative charged surface: 215.06
• Volume: 427.5
• Hydrophobic surface: 671.516
• Hydrophilic surface: 68.374

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 1