MMsINC Database Search


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MMsINC code: MMs02864729

Type: Neutral
Formula: C₁₆H₁₉N

SMILES:

n1ccccc1C(CCCC)c1ccccc1

InChI:

InChI=1/C16H19N/c1-2-3-11-15(14-9-5-4-6-10-14)16-12-7-8-13-17-16/h4-10,12-13,15H,2-3,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6339 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -3.83002	SlogP: 4.4037	Reactive groups: 0

Topological Properties
Globularity: 0.196622	Sterimol/B1: 2.88816	Sterimol/B2: 3.66419	Sterimol/B3: 4.10861
Sterimol/B4: 7.62511	Sterimol/L: 13.4882

Surface and Volume Properties
Accessible surface: 483.885	Positive charged surface: 327.21	Negative charged surface: 156.675	Volume: 250.25
Hydrophobic surface: 451.112	Hydrophilic surface: 32.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.