PUBCHEM-ZINC06022446

MMsINC code: MMs03497741

• Type: Neutral
• Formula: C₁₉H₂₄N₆O₃
• SMILES: OC(=O)C(NC1CN(N=C1c1ccc(N(C)C)cc1)C(=O)C)Cc1[nH]cnc1
• InChI: InChI=1/C19H24N6O3/c1-12(26)25-10-17(22-16(19(27)28)8-14-9-20-11-21-14)18(23-25)13-4-6-15(7-5-13)24(2)3/h4-7,9,11,16-17,22H,8,10H2,1-3H3,(H,20,21)(H,27,28)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=129.868 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.44 g/mol
• logS: -2.39596
• SlogP: 0.69597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0940868
• Sterimol/B1: 2.04867
• Sterimol/B2: 3.77859
• Sterimol/B3: 3.90936
• Sterimol/B4: 10.1393
• Sterimol/L: 14.8336

Surface and Volume Properties

• Accessible surface: 609.418
• Positive charged surface: 455.106
• Negative charged surface: 154.312
• Volume: 363.75
• Hydrophobic surface: 431.108
• Hydrophilic surface: 178.31

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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