MMsINC Database Search


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MMsINC code: MMs02238359

Type: Neutral
Formula: C₂₁H₂₆NO₄+

SMILES:

O(C)c1c2-c3c(CC4[N+](CCc(cc1OC)c24)(C)C)ccc(OC)c3O

InChI:

InChI=1/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=227.997 kcal/mol

Physical Properties
Molecular Weight: 356.442 g/mol	logS: -3.70926	SlogP: 3.41014	Reactive groups: 0

Topological Properties
Globularity: 0.0891108	Sterimol/B1: 2.12945	Sterimol/B2: 3.8236	Sterimol/B3: 4.77247
Sterimol/B4: 8.99282	Sterimol/L: 14.3718

Surface and Volume Properties
Accessible surface: 577.084	Positive charged surface: 501.419	Negative charged surface: 69.8792	Volume: 343.625
Hydrophobic surface: 499.903	Hydrophilic surface: 77.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.