MMsINC Database Search


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MMsINC code: MMs03240854

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N1(CC(Cc2c1cccc2)Cc1ccccc1)C

InChI:

InChI=1/C17H19N/c1-18-13-15(11-14-7-3-2-4-8-14)12-16-9-5-6-10-17(16)18/h2-10,15H,11-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1733 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -3.40186	SlogP: 3.53774	Reactive groups: 0

Topological Properties
Globularity: 0.0868921	Sterimol/B1: 2.54671	Sterimol/B2: 3.3356	Sterimol/B3: 3.60262
Sterimol/B4: 7.38471	Sterimol/L: 13.6874

Surface and Volume Properties
Accessible surface: 474.644	Positive charged surface: 314.223	Negative charged surface: 160.42	Volume: 258.875
Hydrophobic surface: 466.138	Hydrophilic surface: 8.506

Pharmacophoric Properties
Hydrogen bond donors: 0	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.