MMsINC Database Search


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MMsINC code: MMs02248135

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

OC(C([NH3+])CCCCCC)c1ccccc1

InChI:

InChI=1/C14H23NO/c1-2-3-4-8-11-13(15)14(16)12-9-6-5-7-10-12/h5-7,9-10,13-14,16H,2-4,8,11,15H2,1H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4723 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -3.41273	SlogP: 2.3964	Reactive groups: 0

Topological Properties
Globularity: 0.0573605	Sterimol/B1: 2.50285	Sterimol/B2: 3.92783	Sterimol/B3: 3.98283
Sterimol/B4: 4.18443	Sterimol/L: 17.2644

Surface and Volume Properties
Accessible surface: 510.759	Positive charged surface: 383.325	Negative charged surface: 127.434	Volume: 255.625
Hydrophobic surface: 408.379	Hydrophilic surface: 102.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02248134
NCID-ZINC01593736