IBS-ZINC02134794

MMsINC code: MMs01793713

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₄
• SMILES: O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C18H23N3O4/c1-3-12(2)16(18(24)25)20-15(22)9-6-10-21-11-19-14-8-5-4-7-13(14)17(21)23/h4-5,7-8,11-12,16H,3,6,9-10H2,1-2H3,(H,20,22)(H,24,25)/t12-,16+/m1/s1

Potential Energy
Epot(MMFF94)=44.3063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.399 g/mol
• logS: -3.47981
• SlogP: 2.1979
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518917
• Sterimol/B1: 2.55765
• Sterimol/B2: 3.86688
• Sterimol/B3: 3.94053
• Sterimol/B4: 7.10331
• Sterimol/L: 18.6585

Surface and Volume Properties

• Accessible surface: 620.106
• Positive charged surface: 397.755
• Negative charged surface: 222.351
• Volume: 328.625
• Hydrophobic surface: 406.502
• Hydrophilic surface: 213.604

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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