NCID-ZINC01580415

MMsINC code: MMs02238019

• Type: Neutral
• Formula: C₂₁H₂₂N₆O₆
• SMILES: O=C1NC(=Nc2ncc(cc12)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H22N6O6/c1-27(10-11-8-14-17(23-9-11)25-21(22)26-19(14)31)13-4-2-12(3-5-13)18(30)24-15(20(32)33)6-7-16(28)29/h2-5,8-9,15H,6-7,10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,23,25,26,31)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=56.7587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.443 g/mol
• logS: -3.10859
• SlogP: 0.7218
• Reactive groups: 0

Topological Properties

• Globularity: 0.113962
• Sterimol/B1: 2.45707
• Sterimol/B2: 4.04186
• Sterimol/B3: 5.96621
• Sterimol/B4: 10.2867
• Sterimol/L: 17.4899

Surface and Volume Properties

• Accessible surface: 717.322
• Positive charged surface: 464.052
• Negative charged surface: 253.27
• Volume: 400.375
• Hydrophobic surface: 300.524
• Hydrophilic surface: 416.798

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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