CHEMDIV-ZINC06803970

MMsINC code: MMs01031137

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=137.189 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: 0.0340866
• Sterimol/B1: 2.399
• Sterimol/B2: 3.21568
• Sterimol/B3: 4.74254
• Sterimol/B4: 5.59424
• Sterimol/L: 17.0045

Surface and Volume Properties

• Accessible surface: 574.71
• Positive charged surface: 382.379
• Negative charged surface: 192.331
• Volume: 304.5
• Hydrophobic surface: 433.151
• Hydrophilic surface: 141.559

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