ANALYTICONDISCOVERY-ZINC04147992

MMsINC code: MMs00029250

• Type: Neutral
• Formula: C₂₈H₃₆N₆O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)NC1CCCCC1)Cc1cccnc1)C
• InChI: InChI=1/C28H36N6O5/c1-39-26(36)23(17-20-9-8-14-29-18-20)32-25(35)24-19-33(27(37)30-21-10-4-2-5-11-21)15-16-34(24)28(38)31-22-12-6-3-7-13-22/h2,4-5,8-11,14,18,22-24H,3,6-7,12-13,15-17,19H2,1H3,(H,30,37)(H,31,38)(H,32,35)/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=127.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.633 g/mol
• logS: -4.00195
• SlogP: 2.54247
• Reactive groups: 0

Topological Properties

• Globularity: 0.105226
• Sterimol/B1: 2.19691
• Sterimol/B2: 2.3142
• Sterimol/B3: 7.14137
• Sterimol/B4: 13.3502
• Sterimol/L: 19.4181

Surface and Volume Properties

• Accessible surface: 833.72
• Positive charged surface: 612.229
• Negative charged surface: 221.491
• Volume: 510.375
• Hydrophobic surface: 720.648
• Hydrophilic surface: 113.072

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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