MMsINC Database Search


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MMsINC code: MMs03240855

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

N1(CC(Cc2c1cccc2)c1ccccc1)C

InChI:

InChI=1/C16H17N/c1-17-12-15(13-7-3-2-4-8-13)11-14-9-5-6-10-16(14)17/h2-10,15H,11-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.86 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -3.20009	SlogP: 3.46267	Reactive groups: 0

Topological Properties
Globularity: 0.10128	Sterimol/B1: 2.36255	Sterimol/B2: 3.62561	Sterimol/B3: 4.02579
Sterimol/B4: 7.13683	Sterimol/L: 14.233

Surface and Volume Properties
Accessible surface: 450.794	Positive charged surface: 293.686	Negative charged surface: 157.108	Volume: 239.625
Hydrophobic surface: 443.141	Hydrophilic surface: 7.653

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.