MMsINC Database Search


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MMsINC code: MMs02004069

Type: Neutral
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O(CC)c1ccc([N+]=2CC(O)(N3C=2CCCC3)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H27N2O3/c1-3-27-20-13-9-18(10-14-20)23-16-22(25,24-15-5-4-6-21(23)24)17-7-11-19(26-2)12-8-17/h7-14,25H,3-6,15-16H2,1-2H3/q+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.593 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -4.0778	SlogP: 3.7927	Reactive groups: 0

Topological Properties
Globularity: 0.147244	Sterimol/B1: 3.71709	Sterimol/B2: 4.1023	Sterimol/B3: 5.08759
Sterimol/B4: 7.22698	Sterimol/L: 17.6551

Surface and Volume Properties
Accessible surface: 644.942	Positive charged surface: 471.951	Negative charged surface: 172.991	Volume: 368
Hydrophobic surface: 559.25	Hydrophilic surface: 85.692

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.