MMsINC Database Search


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MMsINC code: MMs03486712

Type: Neutral
Formula: C₁₈H₂₁N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)-c1[n+](c2c([nH]1)cccc2)CCOC

InChI:

InChI=1/C18H20N2O3/c1-21-11-10-20-15-7-5-4-6-14(15)19-18(20)13-8-9-16(22-2)17(12-13)23-3/h4-9,12H,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.101 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -4.60326	SlogP: 3.0524	Reactive groups: 0

Topological Properties
Globularity: 0.158255	Sterimol/B1: 2.50282	Sterimol/B2: 2.54913	Sterimol/B3: 5.59442
Sterimol/B4: 9.52537	Sterimol/L: 15.6333

Surface and Volume Properties
Accessible surface: 582.838	Positive charged surface: 457.953	Negative charged surface: 124.885	Volume: 311
Hydrophobic surface: 511.301	Hydrophilic surface: 71.537

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.