MMsINC Database Search


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MMsINC code: MMs02816406

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

n1(c2c(cccc2)cc1)CCCC=C

InChI:

InChI=1/C13H15N/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)14/h2,4-5,7-9,11H,1,3,6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9004 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -2.77561	SlogP: 3.8739	Reactive groups: 0

Topological Properties
Globularity: 0.0702383	Sterimol/B1: 2.27549	Sterimol/B2: 4.07976	Sterimol/B3: 4.26321
Sterimol/B4: 4.77546	Sterimol/L: 13.6126

Surface and Volume Properties
Accessible surface: 431.183	Positive charged surface: 256.253	Negative charged surface: 169.011	Volume: 208.5
Hydrophobic surface: 364.16	Hydrophilic surface: 67.023

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.