IBS-ZINC04954912

MMsINC code: MMs01909095

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅
• SMILES: O=C1C(C(=O)c2ccccc2)C(N(CCN(CC)CC)C1=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C23H25N3O5/c1-3-24(4-2)14-15-25-20(16-10-12-18(13-11-16)26(30)31)19(22(28)23(25)29)21(27)17-8-6-5-7-9-17/h5-13,19-20H,3-4,14-15H2,1-2H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=99.1768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.469 g/mol
• logS: -5.10348
• SlogP: 2.9836
• Reactive groups: 0

Topological Properties

• Globularity: 0.113133
• Sterimol/B1: 2.77089
• Sterimol/B2: 5.48005
• Sterimol/B3: 6.05377
• Sterimol/B4: 7.74734
• Sterimol/L: 17.2064

Surface and Volume Properties

• Accessible surface: 700.467
• Positive charged surface: 374.078
• Negative charged surface: 326.389
• Volume: 401.375
• Hydrophobic surface: 482.453
• Hydrophilic surface: 218.014

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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