MMsINC Database Search


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MMsINC code: MMs03021987

Type: Neutral
Formula: C₁₄H₂₃N

SMILES:

NC(Cc1ccc(cc1)CCCCC)C

InChI:

InChI=1/C14H23N/c1-3-4-5-6-13-7-9-14(10-8-13)11-12(2)15/h7-10,12H,3-6,11,15H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5935 kcal/mol

Physical Properties
Molecular Weight: 205.345 g/mol	logS: -3.97328	SlogP: 3.30894	Reactive groups: 0

Topological Properties
Globularity: 0.0426079	Sterimol/B1: 2.92233	Sterimol/B2: 3.58366	Sterimol/B3: 3.5972
Sterimol/B4: 3.76236	Sterimol/L: 17.0131

Surface and Volume Properties
Accessible surface: 491.823	Positive charged surface: 359.935	Negative charged surface: 131.888	Volume: 245.375
Hydrophobic surface: 400.34	Hydrophilic surface: 91.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03021988
PUBCHEM-ZINC03611099