ENAMINE-ZINC03293551

MMsINC code: MMs01354651

• Type: Neutral
• Formula: C₂₅H₃₄N₃O₃+
• SMILES: O(CC)c1ccc(NC(=O)c2ccccc2NC(=O)C[NH2+]C2CCCC(C)C2C)cc1
• InChI: InChI=1/C25H33N3O3/c1-4-31-20-14-12-19(13-15-20)27-25(30)21-9-5-6-10-23(21)28-24(29)16-26-22-11-7-8-17(2)18(22)3/h5-6,9-10,12-15,17-18,22,26H,4,7-8,11,16H2,1-3H3,(H,27,30)(H,28,29)/p+1/t17-,18+,22-/m0/s1

Potential Energy
Epot(MMFF94)=78.8594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.565 g/mol
• logS: -5.86523
• SlogP: 3.6642
• Reactive groups: 0

Topological Properties

• Globularity: 0.0292917
• Sterimol/B1: 2.36679
• Sterimol/B2: 3.51554
• Sterimol/B3: 3.79765
• Sterimol/B4: 11.6524
• Sterimol/L: 21.5268

Surface and Volume Properties

• Accessible surface: 777.3
• Positive charged surface: 536.094
• Negative charged surface: 241.206
• Volume: 440.125
• Hydrophobic surface: 645.576
• Hydrophilic surface: 131.724

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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