MMsINC Database Search


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MMsINC code: MMs02351673

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N1(CCCCc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C17H19N/c1-2-8-15(9-3-1)14-18-13-7-6-11-16-10-4-5-12-17(16)18/h1-5,8-10,12H,6-7,11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.866 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -3.6676	SlogP: 4.29587	Reactive groups: 0

Topological Properties
Globularity: 0.119855	Sterimol/B1: 3.25087	Sterimol/B2: 3.73882	Sterimol/B3: 3.93268
Sterimol/B4: 5.5937	Sterimol/L: 13.8248

Surface and Volume Properties
Accessible surface: 468.104	Positive charged surface: 294.663	Negative charged surface: 173.441	Volume: 254.25
Hydrophobic surface: 456.616	Hydrophilic surface: 11.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.