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ENAMINE-ZINC03448324

MMsINC code: MMs01448786

Type: Tautomer
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CNC(C(=O)Nc1ccccc1-c1ccccc1)C

InChI:

InChI=1/C24H26N2O3/c1-17(25-16-18-13-14-22(28-2)23(15-18)29-3)24(27)26-21-12-8-7-11-20(21)19-9-5-4-6-10-19/h4-15,17,25H,16H2,1-3H3,(H,26,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.353 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -5.97616	SlogP: 4.754	Reactive groups: 0

Topological Properties
Globularity: 0.0410789	Sterimol/B1: 3.46631	Sterimol/B2: 3.50156	Sterimol/B3: 3.92346
Sterimol/B4: 8.01644	Sterimol/L: 19.5579

Surface and Volume Properties
Accessible surface: 706.489	Positive charged surface: 471.002	Negative charged surface: 231.288	Volume: 392.25
Hydrophobic surface: 624.589	Hydrophilic surface: 81.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01448785
ENAMINE-ZINC03448324