MMsINC Database Search


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MMsINC code: MMs00267596

Type: Neutral
Formula: C₁₅H₁₆N₂

SMILES:

n1(c2CCCCc2c2c1cccc2)CCC#N

InChI:

InChI=1/C15H16N2/c16-10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1,3,6,8H,2,4-5,7,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4918 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -2.91689	SlogP: 3.70012	Reactive groups: 0

Topological Properties
Globularity: 0.0847504	Sterimol/B1: 2.51466	Sterimol/B2: 2.74611	Sterimol/B3: 2.99533
Sterimol/B4: 10.0564	Sterimol/L: 11.3676

Surface and Volume Properties
Accessible surface: 453.041	Positive charged surface: 299.244	Negative charged surface: 147.954	Volume: 237.75
Hydrophobic surface: 367.975	Hydrophilic surface: 85.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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.