MMsINC Database Search


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MMsINC code: MMs00586411

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1Nc1ccccc1)C(CC)CC

InChI:

InChI=1/C19H21N3/c1-3-14(4-2)18-21-17-13-9-8-12-16(17)19(22-18)20-15-10-6-5-7-11-15/h5-14H,3-4H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6997 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -5.49227	SlogP: 5.277	Reactive groups: 0

Topological Properties
Globularity: 0.177168	Sterimol/B1: 2.24597	Sterimol/B2: 2.3785	Sterimol/B3: 6.11829
Sterimol/B4: 10.0276	Sterimol/L: 12.7544

Surface and Volume Properties
Accessible surface: 562.138	Positive charged surface: 345.734	Negative charged surface: 210.702	Volume: 306.25
Hydrophobic surface: 493.627	Hydrophilic surface: 68.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.