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MMsINC code: MMs02815276

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(Nc1c2n(CCc3ncccc3)c(nc2ccc1)-c1ncccc1)C

InChI:

InChI=1/C21H19N5O/c1-15(27)24-17-9-6-10-18-20(17)26(14-11-16-7-2-4-12-22-16)21(25-18)19-8-3-5-13-23-19/h2-10,12-13H,11,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7342 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.02851	SlogP: 3.96077	Reactive groups: 0

Topological Properties
Globularity: 0.0655862	Sterimol/B1: 2.13629	Sterimol/B2: 4.31983	Sterimol/B3: 6.46389
Sterimol/B4: 8.013	Sterimol/L: 14.8012

Surface and Volume Properties
Accessible surface: 596.672	Positive charged surface: 383.126	Negative charged surface: 213.546	Volume: 345.125
Hydrophobic surface: 536.587	Hydrophilic surface: 60.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.