IFLAB-ZINC04248453

MMsINC code: MMs02029095

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₃
• SMILES: OC(=O)C1CC=CCC1C(=O)NCCc1nc2n(c1)C=CC(=C2)C
• InChI: InChI=1/C18H21N3O3/c1-12-7-9-21-11-13(20-16(21)10-12)6-8-19-17(22)14-4-2-3-5-15(14)18(23)24/h2-3,7,9-11,14-15H,4-6,8H2,1H3,(H,19,22)(H,23,24)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=44.7613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.384 g/mol
• logS: -1.23394
• SlogP: 2.09637
• Reactive groups: 0

Topological Properties

• Globularity: 0.0204682
• Sterimol/B1: 2.92959
• Sterimol/B2: 3.4852
• Sterimol/B3: 3.86475
• Sterimol/B4: 5.99248
• Sterimol/L: 19.0566

Surface and Volume Properties

• Accessible surface: 598.825
• Positive charged surface: 394.074
• Negative charged surface: 204.751
• Volume: 316.75
• Hydrophobic surface: 432.622
• Hydrophilic surface: 166.203

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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