ANALYTICONDISCOVERY-ZINC04277972

MMsINC code: MMs00035486

• Type: Neutral
• Formula: C₂₃H₃₂N₆O₅
• SMILES: O(CC(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)NC(C)C)C
• InChI: InChI=1/C23H32N6O5/c1-14(2)26-23(33)28-8-9-29(20(30)13-34-3)19(12-28)22(32)27-18(21(24)31)10-15-11-25-17-7-5-4-6-16(15)17/h4-7,11,14,18-19,25H,8-10,12-13H2,1-3H3,(H2,24,31)(H,26,33)(H,27,32)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=130.334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.546 g/mol
• logS: -3.08122
• SlogP: -0.04233
• Reactive groups: 0

Topological Properties

• Globularity: 0.089412
• Sterimol/B1: 3.64041
• Sterimol/B2: 4.4775
• Sterimol/B3: 4.86189
• Sterimol/B4: 8.88881
• Sterimol/L: 19.0009

Surface and Volume Properties

• Accessible surface: 769.138
• Positive charged surface: 560.622
• Negative charged surface: 205.924
• Volume: 444.875
• Hydrophobic surface: 530.717
• Hydrophilic surface: 238.421

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0