MMsINC Database Search


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MMsINC code: MMs02390035

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

N1C2C(CCCC2)c2c1cccc2

InChI:

InChI=1/C12H15N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,10,12-13H,2,4,6,8H2/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4623 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -2.50914	SlogP: 3.1383	Reactive groups: 0

Topological Properties
Globularity: 0.0692258	Sterimol/B1: 2.82554	Sterimol/B2: 2.90364	Sterimol/B3: 2.92589
Sterimol/B4: 5.1286	Sterimol/L: 11.8937

Surface and Volume Properties
Accessible surface: 377.721	Positive charged surface: 268.15	Negative charged surface: 109.571	Volume: 187.5
Hydrophobic surface: 349.365	Hydrophilic surface: 28.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.