PUBCHEM-ZINC00385632

MMsINC code: MMs02669855

• Type: Neutral
• Formula: C₁₇H₂₂N₄O
• SMILES: O=C(NC1CC2N(C(C1)CCC2)C)c1c2nc[nH]c2ccc1
• InChI: InChI=1/C17H22N4O/c1-21-12-4-2-5-13(21)9-11(8-12)20-17(22)14-6-3-7-15-16(14)19-10-18-15/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,18,19)(H,20,22)/t11-,12+,13-

Potential Energy
Epot(MMFF94)=61.054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.39 g/mol
• logS: -3.15513
• SlogP: 2.308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689785
• Sterimol/B1: 2.88931
• Sterimol/B2: 2.99336
• Sterimol/B3: 4.97481
• Sterimol/B4: 6.44431
• Sterimol/L: 15.228

Surface and Volume Properties

• Accessible surface: 533.687
• Positive charged surface: 409.118
• Negative charged surface: 124.569
• Volume: 292.125
• Hydrophobic surface: 454.793
• Hydrophilic surface: 78.894

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