ANALYTICONDISCOVERY-ZINC04201131

MMsINC code: MMs00029786

• Type: Neutral
• Formula: C₂₄H₃₂N₆O₅
• SMILES: O=C1N2C(CC(NC(=O)c3n(ccc3)C)C2)C(=O)NC2C1N(CC2)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1/C24H32N6O5/c1-14(31)28-9-5-15(6-10-28)23(34)29-11-7-17-20(29)24(35)30-13-16(12-19(30)22(33)26-17)25-21(32)18-4-3-8-27(18)2/h3-4,8,15-17,19-20H,5-7,9-13H2,1-2H3,(H,25,32)(H,26,33)/t16-,17-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=173.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.557 g/mol
• logS: -1.55975
• SlogP: -0.5586
• Reactive groups: 0

Topological Properties

• Globularity: 0.0533229
• Sterimol/B1: 2.23298
• Sterimol/B2: 2.23397
• Sterimol/B3: 5.52799
• Sterimol/B4: 10.0893
• Sterimol/L: 20.3442

Surface and Volume Properties

• Accessible surface: 765.614
• Positive charged surface: 553.066
• Negative charged surface: 212.548
• Volume: 448.375
• Hydrophobic surface: 576.879
• Hydrophilic surface: 188.735

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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