MMsINC Database Search


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MMsINC code: MMs03448347

Type: Neutral
Formula: C₁₄H₂₁N₂O+

SMILES:

OCc1[n+](c2c([nH]1)cccc2)CCCCCC

InChI:

InChI=1/C14H20N2O/c1-2-3-4-7-10-16-13-9-6-5-8-12(13)15-14(16)11-17/h5-6,8-9,17H,2-4,7,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7742 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -3.35168	SlogP: 3.0608	Reactive groups: 0

Topological Properties
Globularity: 0.0619691	Sterimol/B1: 2.19034	Sterimol/B2: 4.12925	Sterimol/B3: 4.76234
Sterimol/B4: 6.66534	Sterimol/L: 15.1303

Surface and Volume Properties
Accessible surface: 499.815	Positive charged surface: 371.173	Negative charged surface: 128.642	Volume: 250.875
Hydrophobic surface: 365.18	Hydrophilic surface: 134.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.