MMsINC Database Search


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MMsINC code: MMs02404475

Type: Neutral
Formula: C₁₄H₂₀N+

SMILES:

[NH+]1(CC1c1ccccc1)C1CCCCC1

InChI:

InChI=1/C14H19N/c1-3-7-12(8-4-1)14-11-15(14)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2/p+1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5993 kcal/mol

Physical Properties
Molecular Weight: 202.321 g/mol	logS: -2.85192	SlogP: 2.0544	Reactive groups: 1

Topological Properties
Globularity: 0.208791	Sterimol/B1: 2.67936	Sterimol/B2: 3.06389	Sterimol/B3: 4.20624
Sterimol/B4: 6.46094	Sterimol/L: 11.5444

Surface and Volume Properties
Accessible surface: 436.531	Positive charged surface: 327.139	Negative charged surface: 109.392	Volume: 230.625
Hydrophobic surface: 419.936	Hydrophilic surface: 16.595

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

MMs02404476
NCID-ZINC04775905