MMsINC Database Search


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MMsINC code: MMs03216196

Type: Neutral
Formula: C₁₆H₁₉N

SMILES:

N(CCCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H19N/c1-14-9-11-16(12-10-14)17-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.043 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -3.6864	SlogP: 4.03969	Reactive groups: 0

Topological Properties
Globularity: 0.0442067	Sterimol/B1: 3.28978	Sterimol/B2: 3.61561	Sterimol/B3: 3.6193
Sterimol/B4: 4.31974	Sterimol/L: 17.4348

Surface and Volume Properties
Accessible surface: 511.324	Positive charged surface: 317.533	Negative charged surface: 193.79	Volume: 254.5
Hydrophobic surface: 491.315	Hydrophilic surface: 20.009

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.