ANALYTICONDISCOVERY-ZINC03838899

MMsINC code: MMs00026269

• Type: Neutral
• Formula: C₂₅H₃₂N₆O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CC(NC(=O)NCC=C)C1)C(=O)C=C(C)C
• InChI: InChI=1/C25H32N6O4/c1-4-9-27-25(35)29-17-12-21(31(14-17)22(32)10-15(2)3)24(34)30-20(23(26)33)11-16-13-28-19-8-6-5-7-18(16)19/h4-8,10,13,17,20-21,28H,1,9,11-12,14H2,2-3H3,(H2,26,33)(H,30,34)(H2,27,29,35)/t17-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=78.8847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.569 g/mol
• logS: -4.24518
• SlogP: 1.10137
• Reactive groups: 1

Topological Properties

• Globularity: 0.103164
• Sterimol/B1: 2.50668
• Sterimol/B2: 4.1938
• Sterimol/B3: 4.80088
• Sterimol/B4: 13.5363
• Sterimol/L: 16.5615

Surface and Volume Properties

• Accessible surface: 821.525
• Positive charged surface: 532.503
• Negative charged surface: 285.233
• Volume: 463.875
• Hydrophobic surface: 531.698
• Hydrophilic surface: 289.827

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0