ANALYTICONDISCOVERY-ZINC04200979

MMsINC code: MMs00029697

• Type: Neutral
• Formula: C₂₃H₂₉N₇O₄
• SMILES: O=C(N1CCC(NC(=O)NC(C)C)C1C(=O)NC(Cc1ccccc1)C(=O)N)c1nccnc1
• InChI: InChI=1/C23H29N7O4/c1-14(2)27-23(34)29-16-8-11-30(22(33)18-13-25-9-10-26-18)19(16)21(32)28-17(20(24)31)12-15-6-4-3-5-7-15/h3-7,9-10,13-14,16-17,19H,8,11-12H2,1-2H3,(H2,24,31)(H,28,32)(H2,27,29,34)/t16-,17+,19-/m0/s1

Potential Energy
Epot(MMFF94)=119.048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.53 g/mol
• logS: -2.36098
• SlogP: -0.01993
• Reactive groups: 1

Topological Properties

• Globularity: 0.166033
• Sterimol/B1: 4.28144
• Sterimol/B2: 4.64541
• Sterimol/B3: 5.71713
• Sterimol/B4: 8.65711
• Sterimol/L: 17.5056

Surface and Volume Properties

• Accessible surface: 718.853
• Positive charged surface: 511.686
• Negative charged surface: 207.167
• Volume: 440.125
• Hydrophobic surface: 480.736
• Hydrophilic surface: 238.117

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0