ENAMINE-ZINC03327085

MMsINC code: MMs01374013

• Type: Ionized
• Formula: C₂₄H₃₆N₃O₃+
• SMILES: O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(C(=O)NC(C)C1C2CC(C1)CC2)C
• InChI: InChI=1/C24H35N3O3/c1-16(21-12-18-3-5-20(21)11-18)25-24(28)17(2)27-9-7-26(8-10-27)14-19-4-6-22-23(13-19)30-15-29-22/h4,6,13,16-18,20-21H,3,5,7-12,14-15H2,1-2H3,(H,25,28)/p+1/t16-,17-,18+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=108.976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.57 g/mol
• logS: -4.64831
• SlogP: 1.7116
• Reactive groups: 0

Topological Properties

• Globularity: 0.0455531
• Sterimol/B1: 2.12117
• Sterimol/B2: 2.56201
• Sterimol/B3: 5.37168
• Sterimol/B4: 6.73055
• Sterimol/L: 21.9031

Surface and Volume Properties

• Accessible surface: 724.293
• Positive charged surface: 554.853
• Negative charged surface: 169.44
• Volume: 425
• Hydrophobic surface: 585.603
• Hydrophilic surface: 138.69

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 5

Drug- and Lead-like Properties

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