CHEMDIV-ZINC00218975

MMsINC code: MMs00842743

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₂
• SMILES: O=C1N(Cc2ccc(cc2)C)C(CC1)(C(=O)NC1CCC(CC1)C)C
• InChI: InChI=1/C21H30N2O2/c1-15-4-8-17(9-5-15)14-23-19(24)12-13-21(23,3)20(25)22-18-10-6-16(2)7-11-18/h4-5,8-9,16,18H,6-7,10-14H2,1-3H3,(H,22,25)/t16-,18-,21-/m1/s1

Potential Energy
Epot(MMFF94)=65.0785 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.483 g/mol
• logS: -4.61761
• SlogP: 3.83742
• Reactive groups: 0

Topological Properties

• Globularity: 0.0900047
• Sterimol/B1: 2.93667
• Sterimol/B2: 4.05759
• Sterimol/B3: 4.62082
• Sterimol/B4: 6.64113
• Sterimol/L: 18.1799

Surface and Volume Properties

• Accessible surface: 608.179
• Positive charged surface: 417.364
• Negative charged surface: 190.815
• Volume: 355.5
• Hydrophobic surface: 521.683
• Hydrophilic surface: 86.496

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