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MMsINC code: MMs01440995

Type: Tautomer
Formula: C₂₅H₂₉NO₃

SMILES:

O(CC(O)CN(C(c1ccccc1)c1ccccc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C25H29NO3/c1-3-28-23-14-16-24(17-15-23)29-19-22(27)18-26(2)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,22,25,27H,3,18-19H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.866 kcal/mol

Physical Properties
Molecular Weight: 391.511 g/mol	logS: -5.044	SlogP: 4.6419	Reactive groups: 0

Topological Properties
Globularity: 0.0596329	Sterimol/B1: 3.13216	Sterimol/B2: 5.01121	Sterimol/B3: 5.36601
Sterimol/B4: 5.38352	Sterimol/L: 21.2726

Surface and Volume Properties
Accessible surface: 723.518	Positive charged surface: 474.264	Negative charged surface: 249.254	Volume: 405.625
Hydrophobic surface: 653.792	Hydrophilic surface: 69.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Parent related molecule:

MMs01440994
ENAMINE-ZINC03436530