MMsINC Database Search


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MMsINC code: MMs02863060

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

n1c2c(ccc1CC(C)C)cccc2

InChI:

InChI=1/C13H15N/c1-10(2)9-12-8-7-11-5-3-4-6-13(11)14-12/h3-8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8618 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.51902	SlogP: 3.43327	Reactive groups: 0

Topological Properties
Globularity: 0.0842682	Sterimol/B1: 3.11525	Sterimol/B2: 3.38589	Sterimol/B3: 3.98312
Sterimol/B4: 5.11008	Sterimol/L: 12.8979

Surface and Volume Properties
Accessible surface: 413.5	Positive charged surface: 259.615	Negative charged surface: 148.76	Volume: 207.875
Hydrophobic surface: 362.931	Hydrophilic surface: 50.569

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.