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MMsINC code: MMs02826821

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

[nH]1cc(c2cc(ccc12)C#N)CN1CCCCCC1

InChI:

InChI=1/C16H19N3/c17-10-13-5-6-16-15(9-13)14(11-18-16)12-19-7-3-1-2-4-8-19/h5-6,9,11,18H,1-4,7-8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7184 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -2.85308	SlogP: 3.68198	Reactive groups: 0

Topological Properties
Globularity: 0.190759	Sterimol/B1: 3.58138	Sterimol/B2: 4.47594	Sterimol/B3: 5.28837
Sterimol/B4: 5.67307	Sterimol/L: 12.5994

Surface and Volume Properties
Accessible surface: 486.726	Positive charged surface: 327.55	Negative charged surface: 155.882	Volume: 265.625
Hydrophobic surface: 360.126	Hydrophilic surface: 126.6

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02826822
PUBCHEM-ZINC01852994