MMsINC Database Search


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MMsINC code: MMs02382944

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c2c(cccc2)c(Nc2ccc(N(C)C)cc2)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.02 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -5.36783	SlogP: 5.1976	Reactive groups: 0

Topological Properties
Globularity: 0.143671	Sterimol/B1: 4.18416	Sterimol/B2: 4.29206	Sterimol/B3: 6.00582
Sterimol/B4: 6.07856	Sterimol/L: 14.4844

Surface and Volume Properties
Accessible surface: 569.408	Positive charged surface: 375.668	Negative charged surface: 188.148	Volume: 320.125
Hydrophobic surface: 529.095	Hydrophilic surface: 40.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.