CHEMDIV-ZINC06920031

MMsINC code: MMs01063084

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₂
• SMILES: O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCC=1CCCCC=1
• InChI: InChI=1/C18H23N3O2/c1-21-12-17(22)20-15-11-14(7-8-16(15)21)18(23)19-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,19,23)(H,20,22)

Potential Energy
Epot(MMFF94)=113.254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.401 g/mol
• logS: -3.7767
• SlogP: 2.6952
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369648
• Sterimol/B1: 2.3568
• Sterimol/B2: 2.80898
• Sterimol/B3: 4.24193
• Sterimol/B4: 5.40661
• Sterimol/L: 18.7155

Surface and Volume Properties

• Accessible surface: 583.713
• Positive charged surface: 425.209
• Negative charged surface: 158.505
• Volume: 312.875
• Hydrophobic surface: 444.701
• Hydrophilic surface: 139.012

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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