PUBCHEM-ZINC06482691

MMsINC code: MMs03759060

• Type: Neutral
• Formula: C₂₄H₃₂N₂O₃
• SMILES: Oc1cc2CCC3C4CC(=O)N(CCN5CCCC5)C(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C24H32N2O3/c1-24-9-8-19-18-7-5-17(27)14-16(18)4-6-20(19)21(24)15-22(28)26(23(24)29)13-12-25-10-2-3-11-25/h5,7,14,19-21,27H,2-4,6,8-13,15H2,1H3/t19-,20-,21+,24+/m1/s1

Potential Energy
Epot(MMFF94)=91.4422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.531 g/mol
• logS: -4.48362
• SlogP: 3.30917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0734201
• Sterimol/B1: 2.06537
• Sterimol/B2: 3.76133
• Sterimol/B3: 4.9893
• Sterimol/B4: 6.34138
• Sterimol/L: 19.8173

Surface and Volume Properties

• Accessible surface: 650.63
• Positive charged surface: 467.879
• Negative charged surface: 182.751
• Volume: 390
• Hydrophobic surface: 530.523
• Hydrophilic surface: 120.107

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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