ENAMINE-ZINC03327085

MMsINC code: MMs01374011

• Type: Neutral
• Formula: C₂₄H₃₇N₃O₃+2
• SMILES: O1c2cc(ccc2OC1)C[NH+]1CC[NH+](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+2/t16-,17-,18+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=140.738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.578 g/mol
• logS: -4.62392
• SlogP: 0.2945
• Reactive groups: 0

Topological Properties

• Globularity: 0.0771288
• Sterimol/B1: 2.27035
• Sterimol/B2: 3.64556
• Sterimol/B3: 6.80388
• Sterimol/B4: 6.91913
• Sterimol/L: 20.6752

Surface and Volume Properties

• Accessible surface: 721.872
• Positive charged surface: 559.128
• Negative charged surface: 162.744
• Volume: 429.625
• Hydrophobic surface: 574.482
• Hydrophilic surface: 147.39

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• 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