NCID-ZINC05385588

MMsINC code: MMs02457409

• Type: Neutral
• Formula: C₂₁H₂₅N₇O₆
• SMILES: O=C1NC(=NC=2NCC3N(C1=2)CCN(C3)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-8-7-27(10-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=189.728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.474 g/mol
• logS: -2.93988
• SlogP: -1.5582
• Reactive groups: 0

Topological Properties

• Globularity: 0.121597
• Sterimol/B1: 2.53053
• Sterimol/B2: 3.17977
• Sterimol/B3: 5.65941
• Sterimol/B4: 9.10037
• Sterimol/L: 16.2443

Surface and Volume Properties

• Accessible surface: 711.005
• Positive charged surface: 495.146
• Negative charged surface: 215.859
• Volume: 403.5
• Hydrophobic surface: 264.485
• Hydrophilic surface: 446.52

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• 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