COMGENEX-ZINC05091116

MMsINC code: MMs01173542

• Type: Neutral
• Formula: C₂₃H₃₅N₃O
• SMILES: O=C(NC1CCCCC1)N(CC1CCNCC1)C\C(=C/c1ccccc1)\C
• InChI: InChI=1/C23H35N3O/c1-19(16-20-8-4-2-5-9-20)17-26(18-21-12-14-24-15-13-21)23(27)25-22-10-6-3-7-11-22/h2,4-5,8-9,16,21-22,24H,3,6-7,10-15,17-18H2,1H3,(H,25,27)/b19-16+

Potential Energy
Epot(MMFF94)=47.4397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.553 g/mol
• logS: -3.6558
• SlogP: 4.4338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0840551
• Sterimol/B1: 3.33571
• Sterimol/B2: 4.09891
• Sterimol/B3: 5.06586
• Sterimol/B4: 7.92777
• Sterimol/L: 16.1557

Surface and Volume Properties

• Accessible surface: 669.432
• Positive charged surface: 500.449
• Negative charged surface: 168.983
• Volume: 397.625
• Hydrophobic surface: 615.161
• Hydrophilic surface: 54.271

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