MMsINC Database Search


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MMsINC code: MMs02003983

Type: Neutral
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1ccc(cc1)C)CCCC2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.489 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -4.22451	SlogP: 3.71102	Reactive groups: 0

Topological Properties
Globularity: 0.257355	Sterimol/B1: 2.5312	Sterimol/B2: 4.72147	Sterimol/B3: 4.80409
Sterimol/B4: 8.77855	Sterimol/L: 16.0175

Surface and Volume Properties
Accessible surface: 639.666	Positive charged surface: 486.031	Negative charged surface: 153.635	Volume: 370.25
Hydrophobic surface: 577.631	Hydrophilic surface: 62.035

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.