ANALYTICONDISCOVERY-ZINC04221697

MMsINC code: MMs00030062

• Type: Neutral
• Formula: C₂₇H₂₇N₇O₅
• SMILES: o1cccc1C(=O)N1CCC(NC(=O)c2nccnc2)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C27H27N7O5/c28-24(35)20(12-16-14-31-19-5-2-1-4-18(16)19)33-26(37)22-13-17(32-25(36)21-15-29-8-9-30-21)7-10-34(22)27(38)23-6-3-11-39-23/h1-6,8-9,11,14-15,17,20,22,31H,7,10,12-13H2,(H2,28,35)(H,32,36)(H,33,37)/t17-,20+,22-/m0/s1

Potential Energy
Epot(MMFF94)=190.66 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.557 g/mol
• logS: -3.87648
• SlogP: 1.16687
• Reactive groups: 0

Topological Properties

• Globularity: 0.155896
• Sterimol/B1: 2.88537
• Sterimol/B2: 6.34188
• Sterimol/B3: 6.42358
• Sterimol/B4: 9.02252
• Sterimol/L: 16.0928

Surface and Volume Properties

• Accessible surface: 812.607
• Positive charged surface: 535.083
• Negative charged surface: 273.336
• Volume: 477.375
• Hydrophobic surface: 593.528
• Hydrophilic surface: 219.079

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0