IFLAB-ZINC04371088

MMsINC code: MMs02048634

• Type: Neutral
• Formula: C₁₉H₂₅N₅O₅
• SMILES: O(CC(O)Cn1c2c(nc1NCCO)N(C)C(=O)NC2=O)c1cc(C)c(cc1)C
• InChI: InChI=1/C19H25N5O5/c1-11-4-5-14(8-12(11)2)29-10-13(26)9-24-15-16(21-18(24)20-6-7-25)23(3)19(28)22-17(15)27/h4-5,8,13,25-26H,6-7,9-10H2,1-3H3,(H,20,21)(H,22,27,28)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=34.9377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.439 g/mol
• logS: -3.58
• SlogP: 0.91004
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585982
• Sterimol/B1: 3.16269
• Sterimol/B2: 5.16471
• Sterimol/B3: 5.85424
• Sterimol/B4: 6.99931
• Sterimol/L: 18.4501

Surface and Volume Properties

• Accessible surface: 688.431
• Positive charged surface: 492.379
• Negative charged surface: 196.052
• Volume: 370
• Hydrophobic surface: 465.953
• Hydrophilic surface: 222.478

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1