PUBCHEM-ZINC05141669

MMsINC code: MMs03213317

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₂
• SMILES: O=C(NC(=O)C(Nc1cc2c(cc1)cccc2)C)C(N)CCCCN
• InChI: InChI=1/C19H26N4O2/c1-13(18(24)23-19(25)17(21)8-4-5-11-20)22-16-10-9-14-6-2-3-7-15(14)12-16/h2-3,6-7,9-10,12-13,17,22H,4-5,8,11,20-21H2,1H3,(H,23,24,25)/t13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=97.0399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.443 g/mol
• logS: -3.93434
• SlogP: 1.7393
• Reactive groups: 0

Topological Properties

• Globularity: 0.0314236
• Sterimol/B1: 2.50146
• Sterimol/B2: 2.89448
• Sterimol/B3: 4.25962
• Sterimol/B4: 5.63874
• Sterimol/L: 21.5846

Surface and Volume Properties

• Accessible surface: 651.775
• Positive charged surface: 429.989
• Negative charged surface: 211.395
• Volume: 345.875
• Hydrophobic surface: 433.314
• Hydrophilic surface: 218.461

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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