MMsINC Database Search


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MMsINC code: MMs03240865

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0648 kcal/mol

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

Topological Properties
Globularity: 0.0870594	Sterimol/B1: 2.54654	Sterimol/B2: 3.335	Sterimol/B3: 3.60423
Sterimol/B4: 7.38506	Sterimol/L: 13.6877

Surface and Volume Properties
Accessible surface: 473.286	Positive charged surface: 317.272	Negative charged surface: 156.014	Volume: 259
Hydrophobic surface: 465.192	Hydrophilic surface: 8.094

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.