ANALYTICONDISCOVERY-ZINC05413953

MMsINC code: MMs00036862

• Type: Neutral
• Formula: C₁₈H₂₃N₅O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)C)C(=O)c1cccnc1
• InChI: InChI=1/C18H23N5O4/c1-12(24)22-8-9-23(18(27)13-4-2-6-19-10-13)15(11-22)17(26)21-14-5-3-7-20-16(14)25/h2,4,6,10,14-15H,3,5,7-9,11H2,1H3,(H,20,25)(H,21,26)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=177.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.413 g/mol
• logS: -1.28718
• SlogP: -0.8507
• Reactive groups: 0

Topological Properties

• Globularity: 0.100467
• Sterimol/B1: 2.28517
• Sterimol/B2: 3.29383
• Sterimol/B3: 4.34559
• Sterimol/B4: 11.9855
• Sterimol/L: 13.9846

Surface and Volume Properties

• Accessible surface: 594.642
• Positive charged surface: 425.01
• Negative charged surface: 169.632
• Volume: 340.125
• Hydrophobic surface: 437.511
• Hydrophilic surface: 157.131

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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