MMsINC Database Search


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MMsINC code: MMs00509804

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

[nH]1c2c(cccc2)c(C)c1-c1ccc(cc1)C

InChI:

InChI=1/C16H15N/c1-11-7-9-13(10-8-11)16-12(2)14-5-3-4-6-15(14)17-16/h3-10,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8927 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.70435	SlogP: 4.45174	Reactive groups: 0

Topological Properties
Globularity: 0.0322788	Sterimol/B1: 2.75864	Sterimol/B2: 2.76205	Sterimol/B3: 4.03502
Sterimol/B4: 4.48924	Sterimol/L: 14.7288

Surface and Volume Properties
Accessible surface: 461.032	Positive charged surface: 258.319	Negative charged surface: 197.097	Volume: 235.125
Hydrophobic surface: 438.256	Hydrophilic surface: 22.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.