ANALYTICONDISCOVERY-ZINC03839090

MMsINC code: MMs00026377

• Type: Neutral
• Formula: C₂₁H₃₁N₅O₅
• SMILES: O(C(=O)C1N(CCC1)C(=O)C1N(CCC1NC(=O)NC(C)C)C(=O)c1n(ccc1)C)C
• InChI: InChI=1/C21H31N5O5/c1-13(2)22-21(30)23-14-9-12-26(18(27)15-7-5-10-24(15)3)17(14)19(28)25-11-6-8-16(25)20(29)31-4/h5,7,10,13-14,16-17H,6,8-9,11-12H2,1-4H3,(H2,22,23,30)/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=83.2822 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: 0.0702776
• Sterimol/B1: 2.61472
• Sterimol/B2: 4.47142
• Sterimol/B3: 5.37582
• Sterimol/B4: 8.41753
• Sterimol/L: 17.678

Surface and Volume Properties

• Accessible surface: 711.465
• Positive charged surface: 532.838
• Negative charged surface: 178.627
• Volume: 411.5
• Hydrophobic surface: 549.603
• Hydrophilic surface: 161.862

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