MMsINC Database Search


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MMsINC code: MMs02317279

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

n1ccc2c(cccc2)c1CCC(C)=C

InChI:

InChI=1/C14H15N/c1-11(2)7-8-14-13-6-4-3-5-12(13)9-10-15-14/h3-6,9-10H,1,7-8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3559 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.52802	SlogP: 3.74347	Reactive groups: 0

Topological Properties
Globularity: 0.0390191	Sterimol/B1: 2.6648	Sterimol/B2: 2.80047	Sterimol/B3: 4.57777
Sterimol/B4: 5.4528	Sterimol/L: 12.7389

Surface and Volume Properties
Accessible surface: 427.91	Positive charged surface: 258.298	Negative charged surface: 160.748	Volume: 218.125
Hydrophobic surface: 382.06	Hydrophilic surface: 45.85

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.