COMGENEX-ZINC06690001

MMsINC code: MMs01185218

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₃
• SMILES: OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CNC(=O)NCCC
• InChI: InChI=1/C17H24N4O3/c1-4-8-18-17(24)19-10-15-20-13-9-12(16(22)23)6-7-14(13)21(15)11(3)5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,23)(H2,18,19,24)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=4.10449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.404 g/mol
• logS: -2.87233
• SlogP: 3.2766
• Reactive groups: 1

Topological Properties

• Globularity: 0.0747836
• Sterimol/B1: 2.7795
• Sterimol/B2: 4.64912
• Sterimol/B3: 4.69842
• Sterimol/B4: 6.55403
• Sterimol/L: 18.8277

Surface and Volume Properties

• Accessible surface: 623.011
• Positive charged surface: 411.892
• Negative charged surface: 211.119
• Volume: 326.25
• Hydrophobic surface: 363.307
• Hydrophilic surface: 259.704

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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