ENAMINE-ZINC03288460

MMsINC code: MMs01351827

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₂
• SMILES: O=C1N(C=Nc2c1cccc2)CC(=O)NC1CCCCC1C
• InChI: InChI=1/C17H21N3O2/c1-12-6-2-4-8-14(12)19-16(21)10-20-11-18-15-9-5-3-7-13(15)17(20)22/h3,5,7,9,11-12,14H,2,4,6,8,10H2,1H3,(H,19,21)/t12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=37.7926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.374 g/mol
• logS: -3.82722
• SlogP: 2.4971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733585
• Sterimol/B1: 2.11711
• Sterimol/B2: 3.59958
• Sterimol/B3: 3.94144
• Sterimol/B4: 6.65705
• Sterimol/L: 16.6

Surface and Volume Properties

• Accessible surface: 549.776
• Positive charged surface: 379.149
• Negative charged surface: 170.627
• Volume: 295.75
• Hydrophobic surface: 428.938
• Hydrophilic surface: 120.838

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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