PUBCHEM-ZINC06621871

MMsINC code: MMs03825469

• Type: Neutral
• Formula: C₂₃H₂₅N₅O₃
• SMILES: OC1=C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCCN(C)C)C1=O)c1ccncc1
• InChI: InChI=1/C23H25N5O3/c1-15-19(27-13-5-4-7-17(27)25-15)21(29)18-20(16-8-10-24-11-9-16)28(23(31)22(18)30)14-6-12-26(2)3/h4-5,7-11,13,20,30H,6,12,14H2,1-3H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=86.7822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.485 g/mol
• logS: -2.40127
• SlogP: 2.70952
• Reactive groups: 1

Topological Properties

• Globularity: 0.111032
• Sterimol/B1: 2.79196
• Sterimol/B2: 4.39148
• Sterimol/B3: 5.21822
• Sterimol/B4: 9.12303
• Sterimol/L: 18.2226

Surface and Volume Properties

• Accessible surface: 685.043
• Positive charged surface: 482.909
• Negative charged surface: 202.134
• Volume: 401.75
• Hydrophobic surface: 553.245
• Hydrophilic surface: 131.798

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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