CHEMDIV-ZINC03625886

MMsINC code: MMs00911875

• Type: Neutral
• Formula: C₂₃H₃₀N₂O
• SMILES: O=C(NC1CCCCC1)C(N(Cc1ccccc1)C)c1ccc(cc1)C
• InChI: InChI=1/C23H30N2O/c1-18-13-15-20(16-14-18)22(23(26)24-21-11-7-4-8-12-21)25(2)17-19-9-5-3-6-10-19/h3,5-6,9-10,13-16,21-22H,4,7-8,11-12,17H2,1-2H3,(H,24,26)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=92.1718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.506 g/mol
• logS: -5.14186
• SlogP: 4.97892
• Reactive groups: 0

Topological Properties

• Globularity: 0.144835
• Sterimol/B1: 2.02837
• Sterimol/B2: 3.2137
• Sterimol/B3: 4.65248
• Sterimol/B4: 11.2932
• Sterimol/L: 15.8844

Surface and Volume Properties

• Accessible surface: 657.259
• Positive charged surface: 461.149
• Negative charged surface: 196.11
• Volume: 377.875
• Hydrophobic surface: 633.888
• Hydrophilic surface: 23.371

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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