ANALYTICONDISCOVERY-ZINC05414688

MMsINC code: MMs00037004

• Type: Neutral
• Formula: C₂₃H₂₅N₅O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1ccccc1)C(=O)c1cccnc1
• InChI: InChI=1/C23H25N5O4/c29-20-18(9-5-11-25-20)26-21(30)19-15-27(22(31)16-6-2-1-3-7-16)12-13-28(19)23(32)17-8-4-10-24-14-17/h1-4,6-8,10,14,18-19H,5,9,11-13,15H2,(H,25,29)(H,26,30)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=216.177 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.484 g/mol
• logS: -3.04772
• SlogP: 0.4432
• Reactive groups: 0

Topological Properties

• Globularity: 0.0765696
• Sterimol/B1: 3.22761
• Sterimol/B2: 4.20258
• Sterimol/B3: 4.78308
• Sterimol/B4: 8.76757
• Sterimol/L: 17.988

Surface and Volume Properties

• Accessible surface: 673.801
• Positive charged surface: 451.88
• Negative charged surface: 221.921
• Volume: 398.25
• Hydrophobic surface: 523.828
• Hydrophilic surface: 149.973

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