MMsINC Database Search


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MMsINC code: MMs03024300

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N(C)C1(CCCC1)Cc1ccccc1

InChI:

InChI=1/C13H19N/c1-14-13(9-5-6-10-13)11-12-7-3-2-4-8-12/h2-4,7-8,14H,5-6,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.766 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.14277	SlogP: 2.76127	Reactive groups: 0

Topological Properties
Globularity: 0.142116	Sterimol/B1: 2.19293	Sterimol/B2: 2.92141	Sterimol/B3: 3.86878
Sterimol/B4: 6.69639	Sterimol/L: 12.1537

Surface and Volume Properties
Accessible surface: 399.794	Positive charged surface: 285.61	Negative charged surface: 114.184	Volume: 214.375
Hydrophobic surface: 386.652	Hydrophilic surface: 13.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03024301
PUBCHEM-ZINC03621197