PUBCHEM-ZINC05115946

MMsINC code: MMs03203742

• Type: Neutral
• Formula: C₂₀H₂₅N₅O₃
• SMILES: O=C1NC(CC1)C(=O)NC(=O)C(NC(Cc1ccccc1)C)Cc1[nH]cnc1
• InChI: InChI=1/C20H25N5O3/c1-13(9-14-5-3-2-4-6-14)23-17(10-15-11-21-12-22-15)20(28)25-19(27)16-7-8-18(26)24-16/h2-6,11-13,16-17,23H,7-10H2,1H3,(H,21,22)(H,24,26)(H,25,27,28)/t13-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=99.7673 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.452 g/mol
• logS: -3.06555
• SlogP: 0.46294
• Reactive groups: 0

Topological Properties

• Globularity: 0.146802
• Sterimol/B1: 2.49433
• Sterimol/B2: 6.2413
• Sterimol/B3: 6.44658
• Sterimol/B4: 7.51482
• Sterimol/L: 14.9289

Surface and Volume Properties

• Accessible surface: 652.64
• Positive charged surface: 457.106
• Negative charged surface: 195.534
• Volume: 367.125
• Hydrophobic surface: 470.187
• Hydrophilic surface: 182.453

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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