MMsINC Database Search


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MMsINC code: MMs03054977

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

N1c2c(CC1c1ccccc1)cc(cc2)C

InChI:

InChI=1/C15H15N/c1-11-7-8-14-13(9-11)10-15(16-14)12-5-3-2-4-6-12/h2-9,15-16H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2405 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -3.60703	SlogP: 3.79979	Reactive groups: 0

Topological Properties
Globularity: 0.116909	Sterimol/B1: 2.43766	Sterimol/B2: 3.72772	Sterimol/B3: 4.03637
Sterimol/B4: 4.54502	Sterimol/L: 14.0315

Surface and Volume Properties
Accessible surface: 448.127	Positive charged surface: 277.042	Negative charged surface: 171.084	Volume: 225.125
Hydrophobic surface: 423.513	Hydrophilic surface: 24.614

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

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.