COMGENEX-ZINC04709894

MMsINC code: MMs01153815

• Type: Neutral
• Formula: C₂₄H₃₁N₅O
• SMILES: O=C(NCCCN1CCCCC1C)c1n(nc(c1)-c1n(ccc1)C)-c1ccccc1
• InChI: InChI=1/C24H31N5O/c1-19-10-6-7-16-28(19)17-9-14-25-24(30)23-18-21(22-13-8-15-27(22)2)26-29(23)20-11-4-3-5-12-20/h3-5,8,11-13,15,18-19H,6-7,9-10,14,16-17H2,1-2H3,(H,25,30)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=75.1498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.546 g/mol
• logS: -3.72007
• SlogP: 4.2313
• Reactive groups: 0

Topological Properties

• Globularity: 0.0332235
• Sterimol/B1: 2.44216
• Sterimol/B2: 4.68133
• Sterimol/B3: 5.85362
• Sterimol/B4: 9.01839
• Sterimol/L: 18.2186

Surface and Volume Properties

• Accessible surface: 746.37
• Positive charged surface: 509.794
• Negative charged surface: 236.577
• Volume: 414.875
• Hydrophobic surface: 654.266
• Hydrophilic surface: 92.104

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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