MMsINC Database Search


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MMsINC code: MMs00586911

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

n1c2c(cccc2C)c(Nc2ccc(N(C)C)cc2)cc1C

InChI:

InChI=1/C19H21N3/c1-13-6-5-7-17-18(12-14(2)20-19(13)17)21-15-8-10-16(11-9-15)22(3)4/h5-12H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.491 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -3.99501	SlogP: 4.66124	Reactive groups: 0

Topological Properties
Globularity: 0.0340595	Sterimol/B1: 3.2069	Sterimol/B2: 3.27772	Sterimol/B3: 4.44079
Sterimol/B4: 5.85939	Sterimol/L: 16.7363

Surface and Volume Properties
Accessible surface: 554.547	Positive charged surface: 388.568	Negative charged surface: 161.078	Volume: 305.625
Hydrophobic surface: 534.115	Hydrophilic surface: 20.432

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.