MMsINC Database Search


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MMsINC code: MMs03000243

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

n1(c2c(c3c1cccc3)cccc2)CC(C)=C

InChI:

InChI=1/C16H15N/c1-12(2)11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10H,1,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9104 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -3.92865	SlogP: 4.637	Reactive groups: 0

Topological Properties
Globularity: 0.102731	Sterimol/B1: 2.33216	Sterimol/B2: 3.94713	Sterimol/B3: 3.97061
Sterimol/B4: 7.42081	Sterimol/L: 11.7127

Surface and Volume Properties
Accessible surface: 441.203	Positive charged surface: 237.699	Negative charged surface: 193.16	Volume: 239.25
Hydrophobic surface: 396.506	Hydrophilic surface: 44.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.