MMsINC Database Search


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MMsINC code: MMs02004048

Type: Neutral
Formula: C₂₁H₂₅N₂O₃+

SMILES:

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

InChI:

InChI=1/C21H25N2O3/c1-25-18-10-6-16(7-11-18)21(24)15-22(20-5-3-4-14-23(20)21)17-8-12-19(26-2)13-9-17/h6-13,24H,3-5,14-15H2,1-2H3/q+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.972 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -3.75059	SlogP: 3.4026	Reactive groups: 0

Topological Properties
Globularity: 0.225128	Sterimol/B1: 2.26777	Sterimol/B2: 2.8721	Sterimol/B3: 6.03057
Sterimol/B4: 8.76866	Sterimol/L: 15.772

Surface and Volume Properties
Accessible surface: 612.092	Positive charged surface: 461.368	Negative charged surface: 150.724	Volume: 350.125
Hydrophobic surface: 546.807	Hydrophilic surface: 65.285

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.