IBS-ZINC02376733

MMsINC code: MMs01847269

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₃
• SMILES: Oc1ccccc1C(NNC(=O)CCCCCNC(=O)c1ccccc1)=C
• InChI: InChI=1/C21H25N3O3/c1-16(18-12-7-8-13-19(18)25)23-24-20(26)14-6-3-9-15-22-21(27)17-10-4-2-5-11-17/h2,4-5,7-8,10-13,23,25H,1,3,6,9,14-15H2,(H,22,27)(H,24,26)

Potential Energy
Epot(MMFF94)=88.0747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.449 g/mol
• logS: -3.85583
• SlogP: 2.9741
• Reactive groups: 1

Topological Properties

• Globularity: 0.0143082
• Sterimol/B1: 2.097
• Sterimol/B2: 3.6328
• Sterimol/B3: 3.65721
• Sterimol/B4: 6.76235
• Sterimol/L: 24.2127

Surface and Volume Properties

• Accessible surface: 716.292
• Positive charged surface: 439.513
• Negative charged surface: 276.779
• Volume: 368.75
• Hydrophobic surface: 537.76
• Hydrophilic surface: 178.532

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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