CHEMDIV-ZINC06803971

MMsINC code: MMs01031138

• Type: Neutral
• Formula: C₁₈H₁₈N₄O₂
• SMILES: O=C1Nc2cc(ccc2N2C1CCC2)C(=O)NCc1ncccc1
• InChI: InChI=1/C18H18N4O2/c23-17(20-11-13-4-1-2-8-19-13)12-6-7-15-14(10-12)21-18(24)16-5-3-9-22(15)16/h1-2,4,6-8,10,16H,3,5,9,11H2,(H,20,23)(H,21,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=132.32 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.368 g/mol
• logS: -3.02441
• SlogP: 2.1989
• Reactive groups: 0

Topological Properties

• Globularity: 0.0360422
• Sterimol/B1: 2.47055
• Sterimol/B2: 2.85686
• Sterimol/B3: 4.83569
• Sterimol/B4: 5.79392
• Sterimol/L: 17.0183

Surface and Volume Properties

• Accessible surface: 575.375
• Positive charged surface: 384.119
• Negative charged surface: 191.255
• Volume: 303.375
• Hydrophobic surface: 434.144
• Hydrophilic surface: 141.231

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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