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ENAMINE-ZINC03504347

MMsINC code: MMs01478736

Type: Tautomer
Formula: C₂₀H₂₆N₂O₃

SMILES:

o1cccc1C(N1CCCCC1)CNC(=O)Cc1ccccc1OC

InChI:

InChI=1/C20H26N2O3/c1-24-18-9-4-3-8-16(18)14-20(23)21-15-17(19-10-7-13-25-19)22-11-5-2-6-12-22/h3-4,7-10,13,17H,2,5-6,11-12,14-15H2,1H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3815 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -3.81437	SlogP: 3.26957	Reactive groups: 0

Topological Properties
Globularity: 0.114246	Sterimol/B1: 3.07859	Sterimol/B2: 3.09889	Sterimol/B3: 5.43779
Sterimol/B4: 7.47556	Sterimol/L: 15.9397

Surface and Volume Properties
Accessible surface: 631.459	Positive charged surface: 452.444	Negative charged surface: 179.016	Volume: 345.875
Hydrophobic surface: 595.207	Hydrophilic surface: 36.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01478735
ENAMINE-ZINC03504347