NCID-ZINC04830473

MMsINC code: MMs02410713

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CCN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H23N7O6/c1-28(9-8-12-10-23-17-16(24-12)19(32)27-21(22)26-17)13-4-2-11(3-5-13)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,10,14H,6-9H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,22,23,26,27,32)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=84.7813 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.458 g/mol
• logS: -2.21776
• SlogP: -0.10713
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637785
• Sterimol/B1: 2.1232
• Sterimol/B2: 3.30055
• Sterimol/B3: 6.08981
• Sterimol/B4: 10.5689
• Sterimol/L: 19.0748

Surface and Volume Properties

• Accessible surface: 757.22
• Positive charged surface: 495.189
• Negative charged surface: 262.032
• Volume: 409.625
• Hydrophobic surface: 326.233
• Hydrophilic surface: 430.987

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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