MMsINC Database Search


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MMsINC code: MMs03135129

Type: Neutral
Formula: C₁₄H₂₁N₂O+

SMILES:

OCCc1c2c([nH]c1C[N+](C)(C)C)cccc2

InChI:

InChI=1/C14H21N2O/c1-16(2,3)10-14-12(8-9-17)11-6-4-5-7-13(11)15-14/h4-7,15,17H,8-10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5875 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.40126	SlogP: 2.17527	Reactive groups: 0

Topological Properties
Globularity: 0.111954	Sterimol/B1: 2.22873	Sterimol/B2: 4.13927	Sterimol/B3: 4.81906
Sterimol/B4: 7.16906	Sterimol/L: 12.8979

Surface and Volume Properties
Accessible surface: 464.106	Positive charged surface: 356.844	Negative charged surface: 102.057	Volume: 248.25
Hydrophobic surface: 354.987	Hydrophilic surface: 109.119

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