MMsINC Database Search


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MMsINC code: MMs01947413

Type: Neutral
Formula: C₂₃H₂₅N₂O₃+

SMILES:

O(C)c1ccc(cc1)-c1n2CCCc2[n+](c1)C(C(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C23H25N2O3/c1-16(23(26)18-8-12-20(28-3)13-9-18)25-15-21(24-14-4-5-22(24)25)17-6-10-19(27-2)11-7-17/h6-13,15-16H,4-5,14H2,1-3H3/q+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.965 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -4.89259	SlogP: 4.21177	Reactive groups: 0

Topological Properties
Globularity: 0.0478739	Sterimol/B1: 2.12339	Sterimol/B2: 4.57992	Sterimol/B3: 5.81486
Sterimol/B4: 6.30288	Sterimol/L: 21.482

Surface and Volume Properties
Accessible surface: 662.963	Positive charged surface: 476.663	Negative charged surface: 186.3	Volume: 377
Hydrophobic surface: 578.52	Hydrophilic surface: 84.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.