PUBCHEM-ZINC05985966

MMsINC code: MMs03478089

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₄
• SMILES: O(CC=C)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccncc1
• InChI: InChI=1/C23H25N3O4/c1-4-14-30-18-7-5-6-17(15-18)20-19(21(27)16-8-10-24-11-9-16)22(28)23(29)26(20)13-12-25(2)3/h4-11,15,20,28H,1,12-14H2,2-3H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=98.6905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.47 g/mol
• logS: -3.04896
• SlogP: 2.8818
• Reactive groups: 1

Topological Properties

• Globularity: 0.291397
• Sterimol/B1: 2.53021
• Sterimol/B2: 3.90291
• Sterimol/B3: 6.34354
• Sterimol/B4: 11.0909
• Sterimol/L: 15.7068

Surface and Volume Properties

• Accessible surface: 709.667
• Positive charged surface: 493.408
• Negative charged surface: 216.259
• Volume: 399
• Hydrophobic surface: 514.446
• Hydrophilic surface: 195.221

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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