MMsINC Database Search


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MMsINC code: MMs03462880

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

N(Cc1ccccc1)CCC(C)C

InChI:

InChI=1/C12H19N/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4698 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -2.6848	SlogP: 3.0887	Reactive groups: 0

Topological Properties
Globularity: 0.0683062	Sterimol/B1: 2.40051	Sterimol/B2: 3.08175	Sterimol/B3: 3.62346
Sterimol/B4: 4.78422	Sterimol/L: 14.6707

Surface and Volume Properties
Accessible surface: 447.236	Positive charged surface: 307.165	Negative charged surface: 140.071	Volume: 212.125
Hydrophobic surface: 383.749	Hydrophilic surface: 63.487

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

MMs03462881
PUBCHEM-ZINC05962630