ANALYTICONDISCOVERY-ZINC03838395

MMsINC code: MMs00025882

• Type: Neutral
• Formula: C₂₀H₃₀N₆O₄
• SMILES: O=C(N1CCCC1C(=O)N)C1N(CCC1NC(=O)NC(C)C)C(=O)c1n(ccc1)C
• InChI: InChI=1/C20H30N6O4/c1-12(2)22-20(30)23-13-8-11-26(18(28)15-7-4-9-24(15)3)16(13)19(29)25-10-5-6-14(25)17(21)27/h4,7,9,12-14,16H,5-6,8,10-11H2,1-3H3,(H2,21,27)(H2,22,23,30)/t13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=82.9046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.498 g/mol
• logS: -1.83151
• SlogP: 0.1513
• Reactive groups: 1

Topological Properties

• Globularity: 0.0794606
• Sterimol/B1: 3.2465
• Sterimol/B2: 4.29229
• Sterimol/B3: 4.58735
• Sterimol/B4: 7.45172
• Sterimol/L: 17.7961

Surface and Volume Properties

• Accessible surface: 689.555
• Positive charged surface: 496.052
• Negative charged surface: 193.504
• Volume: 396.625
• Hydrophobic surface: 467.208
• Hydrophilic surface: 222.347

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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