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MMsINC code: MMs02826811

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

[nH]1cc(c2cc(ccc12)C#N)CCN1CCCCC1

InChI:

InChI=1/C16H19N3/c17-11-13-4-5-16-15(10-13)14(12-18-16)6-9-19-7-2-1-3-8-19/h4-5,10,12,18H,1-3,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5773 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -2.71278	SlogP: 3.06795	Reactive groups: 0

Topological Properties
Globularity: 0.0695474	Sterimol/B1: 2.95776	Sterimol/B2: 3.74261	Sterimol/B3: 5.24019
Sterimol/B4: 5.94458	Sterimol/L: 14.4806

Surface and Volume Properties
Accessible surface: 508.817	Positive charged surface: 347.726	Negative charged surface: 156.095	Volume: 265.875
Hydrophobic surface: 381.705	Hydrophilic surface: 127.112

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

MMs02826812
PUBCHEM-ZINC01852985