CHEMDIV-ZINC04130729

MMsINC code: MMs00928395

• Type: Neutral
• Formula: C₁₉H₂₁N₅O₄
• SMILES: O1CCCC1CN1C(=O)c2c(N(CC(=O)Nc3[nH]nc(c3)C)C1=O)cccc2
• InChI: InChI=1/C19H21N5O4/c1-12-9-16(22-21-12)20-17(25)11-23-15-7-3-2-6-14(15)18(26)24(19(23)27)10-13-5-4-8-28-13/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H2,20,21,22,25)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=84.4773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.408 g/mol
• logS: -3.47806
• SlogP: 1.91802
• Reactive groups: 0

Topological Properties

• Globularity: 0.101004
• Sterimol/B1: 2.20331
• Sterimol/B2: 2.89231
• Sterimol/B3: 6.01515
• Sterimol/B4: 8.65573
• Sterimol/L: 17.596

Surface and Volume Properties

• Accessible surface: 636.731
• Positive charged surface: 425.578
• Negative charged surface: 211.153
• Volume: 347.125
• Hydrophobic surface: 487.308
• Hydrophilic surface: 149.423

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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