MMsINC Database Search


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MMsINC code: MMs00861763

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

N1(Cc2c(C1)cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H17N/c1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-17/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.115 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -4.15043	SlogP: 4.35644	Reactive groups: 0

Topological Properties
Globularity: 0.0272412	Sterimol/B1: 2.24567	Sterimol/B2: 2.52321	Sterimol/B3: 3.09842
Sterimol/B4: 7.25076	Sterimol/L: 13.4892

Surface and Volume Properties
Accessible surface: 473.642	Positive charged surface: 292.718	Negative charged surface: 180.924	Volume: 241.375
Hydrophobic surface: 459.572	Hydrophilic surface: 14.07

Pharmacophoric Properties
Hydrogen bond donors: 0	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.