MMsINC Database Search


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MMsINC code: MMs02292257

Type: Neutral
Formula: C₁₅H₁₇N

SMILES:

n1ccccc1CCCCc1ccccc1

InChI:

InChI=1/C15H17N/c1-2-8-14(9-3-1)10-4-5-11-15-12-6-7-13-16-15/h1-3,6-9,12-13H,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5623 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -3.1745	SlogP: 3.64694	Reactive groups: 0

Topological Properties
Globularity: 0.0407128	Sterimol/B1: 2.94254	Sterimol/B2: 3.43395	Sterimol/B3: 3.61519
Sterimol/B4: 4.02011	Sterimol/L: 16.3865

Surface and Volume Properties
Accessible surface: 477.403	Positive charged surface: 311.53	Negative charged surface: 165.873	Volume: 236
Hydrophobic surface: 470.582	Hydrophilic surface: 6.821

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