MMsINC Database Search


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MMsINC code: MMs03217645

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

Nc1c2CCc3ccc(CCc(c1)cc2)cc3

InChI:

InChI=1/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=247.514 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -4.12941	SlogP: 3.15248	Reactive groups: 0

Topological Properties
Globularity: 0.292779	Sterimol/B1: 2.61942	Sterimol/B2: 2.91183	Sterimol/B3: 4.37176
Sterimol/B4: 6.14733	Sterimol/L: 9.99752

Surface and Volume Properties
Accessible surface: 388.438	Positive charged surface: 261.09	Negative charged surface: 127.349	Volume: 225.5
Hydrophobic surface: 342.246	Hydrophilic surface: 46.192

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.