MMsINC Database Search


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MMsINC code: MMs00074507

Type: Neutral
Formula: C₁₈H₂₁N₂O₃+

SMILES:

O(CC(O)Cn1c2c([n+](c1)C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C18H21N2O3/c1-19-13-20(18-6-4-3-5-17(18)19)11-14(21)12-23-16-9-7-15(22-2)8-10-16/h3-10,13-14,21H,11-12H2,1-2H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5822 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -3.26077	SlogP: 2.5399	Reactive groups: 0

Topological Properties
Globularity: 0.0504517	Sterimol/B1: 2.39407	Sterimol/B2: 3.38516	Sterimol/B3: 4.23125
Sterimol/B4: 7.67671	Sterimol/L: 18.7013

Surface and Volume Properties
Accessible surface: 591.679	Positive charged surface: 434.069	Negative charged surface: 157.611	Volume: 312
Hydrophobic surface: 489.685	Hydrophilic surface: 101.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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: no related molecules available.