MMsINC Database Search


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MMsINC code: MMs02829143

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

N(Cc1ccccc1)(CCCC)C

InChI:

InChI=1/C12H19N/c1-3-4-10-13(2)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5089 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -2.30053	SlogP: 3.1849	Reactive groups: 0

Topological Properties
Globularity: 0.0808754	Sterimol/B1: 2.15315	Sterimol/B2: 3.6483	Sterimol/B3: 3.95324
Sterimol/B4: 4.20119	Sterimol/L: 14.6019

Surface and Volume Properties
Accessible surface: 431.65	Positive charged surface: 315.915	Negative charged surface: 115.735	Volume: 209.25
Hydrophobic surface: 401.935	Hydrophilic surface: 29.715

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

MMs02829144
PUBCHEM-ZINC01905340