CHEMBRIDGE-ZINC04755995

MMsINC code: MMs00785382

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₅
• SMILES: O=C1C(C(=O)c2ccc(cc2)C)C(N(CCN(C)C)C1=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C22H23N3O5/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(11-9-15)25(29)30)24(13-12-23(2)3)22(28)21(18)27/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=102.74 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.442 g/mol
• logS: -4.92298
• SlogP: 2.51182
• Reactive groups: 0

Topological Properties

• Globularity: 0.106282
• Sterimol/B1: 3.89408
• Sterimol/B2: 4.07446
• Sterimol/B3: 4.57136
• Sterimol/B4: 9.1184
• Sterimol/L: 17.586

Surface and Volume Properties

• Accessible surface: 679.636
• Positive charged surface: 382.114
• Negative charged surface: 297.521
• Volume: 381.75
• Hydrophobic surface: 500.224
• Hydrophilic surface: 179.412

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