PUBCHEM-ZINC03622598

MMsINC code: MMs03024739

• Type: Neutral
• Formula: C₁₉H₃₀N₂O
• SMILES: O=C(NC(C1CCCCC1)c1ccccc1)C(NCCC)C
• InChI: InChI=1/C19H30N2O/c1-3-14-20-15(2)19(22)21-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4,6-7,10-11,15,17-18,20H,3,5,8-9,12-14H2,1-2H3,(H,21,22)/t15-,18+/m1/s1

Potential Energy
Epot(MMFF94)=61.7144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.462 g/mol
• logS: -4.32851
• SlogP: 3.9078
• Reactive groups: 0

Topological Properties

• Globularity: 0.106921
• Sterimol/B1: 3.47534
• Sterimol/B2: 4.26707
• Sterimol/B3: 4.68207
• Sterimol/B4: 6.28371
• Sterimol/L: 16.5363

Surface and Volume Properties

• Accessible surface: 597.037
• Positive charged surface: 423.93
• Negative charged surface: 173.107
• Volume: 332
• Hydrophobic surface: 524.926
• Hydrophilic surface: 72.111

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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