NCID-ZINC05582932

MMsINC code: MMs02478341

• Type: Neutral
• Formula: C₂₁H₂₅N₃
• SMILES: N1c2c(N=C(NC3CCCCC3)CC1c1ccccc1)cccc2
• InChI: InChI=1/C21H25N3/c1-3-9-16(10-4-1)20-15-21(22-17-11-5-2-6-12-17)24-19-14-8-7-13-18(19)23-20/h1,3-4,7-10,13-14,17,20,23H,2,5-6,11-12,15H2,(H,22,24)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=97.9119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.452 g/mol
• logS: -4.748
• SlogP: 5.2913
• Reactive groups: 0

Topological Properties

• Globularity: 0.264735
• Sterimol/B1: 2.38803
• Sterimol/B2: 2.48327
• Sterimol/B3: 7.03185
• Sterimol/B4: 8.30285
• Sterimol/L: 13.4555

Surface and Volume Properties

• Accessible surface: 546.058
• Positive charged surface: 388.896
• Negative charged surface: 157.162
• Volume: 332.5
• Hydrophobic surface: 510.058
• Hydrophilic surface: 36

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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: 1
• Oprea's lead like rule: 1