MMsINC Database Search


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MMsINC code: MMs00529456

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1(\N=C\c2ccc(N(C)C)cc2)c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C21H19N3/c1-23(2)17-13-11-16(12-14-17)15-22-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3-15H,1-2H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.016 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -5.35002	SlogP: 4.7427	Reactive groups: 0

Topological Properties
Globularity: 0.0564235	Sterimol/B1: 2.923	Sterimol/B2: 4.68998	Sterimol/B3: 5.96387
Sterimol/B4: 5.96988	Sterimol/L: 16.703

Surface and Volume Properties
Accessible surface: 593.778	Positive charged surface: 368.07	Negative charged surface: 215.058	Volume: 326.125
Hydrophobic surface: 584.653	Hydrophilic surface: 9.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.