IBS-ZINC05347101

MMsINC code: MMs01942331

• Type: Neutral
• Formula: C₁₈H₂₅N₅O
• SMILES: o1c2c(nc1NC=1NCN(CN=1)C1CCCC(C)C1C)cccc2
• InChI: InChI=1/C18H25N5O/c1-12-6-5-8-15(13(12)2)23-10-19-17(20-11-23)22-18-21-14-7-3-4-9-16(14)24-18/h3-4,7,9,12-13,15H,5-6,8,10-11H2,1-2H3,(H2,19,20,21,22)/t12-,13+,15-/m0/s1

Potential Energy
Epot(MMFF94)=11.835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.432 g/mol
• logS: -4.40057
• SlogP: 3.2406
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491082
• Sterimol/B1: 1.969
• Sterimol/B2: 4.5503
• Sterimol/B3: 4.6907
• Sterimol/B4: 5.3035
• Sterimol/L: 17.8592

Surface and Volume Properties

• Accessible surface: 578.505
• Positive charged surface: 416.634
• Negative charged surface: 161.871
• Volume: 323
• Hydrophobic surface: 420.44
• Hydrophilic surface: 158.065

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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