PUBCHEM-ZINC06796380

MMsINC code: MMs03863610

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₂
• SMILES: O=C1N=C2C(C=C1C(=O)NCCCN1CC(CCC1)C)=C(NC=C2)C
• InChI: InChI=1/C19H26N4O2/c1-13-5-3-9-23(12-13)10-4-7-21-18(24)16-11-15-14(2)20-8-6-17(15)22-19(16)25/h6,8,11,13,20H,3-5,7,9-10,12H2,1-2H3,(H,21,24)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=51.3029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.443 g/mol
• logS: -3.07304
• SlogP: 1.5231
• Reactive groups: 0

Topological Properties

• Globularity: 0.0185224
• Sterimol/B1: 2.02322
• Sterimol/B2: 3.10201
• Sterimol/B3: 3.38541
• Sterimol/B4: 6.77892
• Sterimol/L: 20.3137

Surface and Volume Properties

• Accessible surface: 630.464
• Positive charged surface: 443.462
• Negative charged surface: 187.002
• Volume: 340.25
• Hydrophobic surface: 482.887
• Hydrophilic surface: 147.577

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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