ANALYTICONDISCOVERY-ZINC03839033

MMsINC code: MMs00026343

• Type: Neutral
• Formula: C₂₁H₃₁N₅O₅
• SMILES: O(C(=O)C1N(CCC1)C(=O)C1N(CC(NC(=O)NC(C)C)C1)C(=O)c1n(ccc1)C)C
• InChI: InChI=1/C21H31N5O5/c1-13(2)22-21(30)23-14-11-17(19(28)25-10-6-8-16(25)20(29)31-4)26(12-14)18(27)15-7-5-9-24(15)3/h5,7,9,13-14,16-17H,6,8,10-12H2,1-4H3,(H2,22,23,30)/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=77.0424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.509 g/mol
• logS: -1.96112
• SlogP: 0.839
• Reactive groups: 1

Topological Properties

• Globularity: 0.0606963
• Sterimol/B1: 3.05986
• Sterimol/B2: 4.30252
• Sterimol/B3: 6.10108
• Sterimol/B4: 7.89012
• Sterimol/L: 19.0955

Surface and Volume Properties

• Accessible surface: 746.052
• Positive charged surface: 560.248
• Negative charged surface: 185.805
• Volume: 413.5
• Hydrophobic surface: 566.46
• Hydrophilic surface: 179.592

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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