MMsINC Database Search


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MMsINC code: MMs03251976

Type: Neutral
Formula: C₁₅H₁₇N

SMILES:

N(C(C#CC#Cc1ccccc1)(C)C)(C)C

InChI:

InChI=1/C15H17N/c1-15(2,16(3)4)13-9-8-12-14-10-6-5-7-11-14/h5-7,10-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9207 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -3.76723	SlogP: 2.38172	Reactive groups: 0

Topological Properties
Globularity: 0.0405086	Sterimol/B1: 2.16944	Sterimol/B2: 2.87148	Sterimol/B3: 3.94516
Sterimol/B4: 5.87593	Sterimol/L: 15.9515

Surface and Volume Properties
Accessible surface: 495.57	Positive charged surface: 308.232	Negative charged surface: 142.038	Volume: 245.25
Hydrophobic surface: 456.68	Hydrophilic surface: 38.89

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

MMs03251977
PUBCHEM-ZINC05379393