IBS-ZINC05180188

MMsINC code: MMs01927891

• Type: Neutral
• Formula: C₂₃H₂₅N₅O₃
• SMILES: OC1=C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCCN(C)C)C1=O)c1cccnc1
• InChI: InChI=1/C23H25N5O3/c1-15-19(27-12-5-4-9-17(27)25-15)21(29)18-20(16-8-6-10-24-14-16)28(23(31)22(18)30)13-7-11-26(2)3/h4-6,8-10,12,14,20,30H,7,11,13H2,1-3H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=91.7314 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: 0.0652322
• Sterimol/B1: 2.37688
• Sterimol/B2: 2.4652
• Sterimol/B3: 5.36493
• Sterimol/B4: 8.31869
• Sterimol/L: 19.3009

Surface and Volume Properties

• Accessible surface: 667.477
• Positive charged surface: 455.788
• Negative charged surface: 211.689
• Volume: 400.875
• Hydrophobic surface: 538.782
• Hydrophilic surface: 128.695

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