MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01024979

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1ccccc1CCNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C20H21ClN2O3/c1-23-18-11-14(26-2)7-8-15(18)16(19(23)20(24)25)12-22-10-9-13-5-3-4-6-17(13)21/h3-8,11,22H,9-10,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1394 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -4.04565	SlogP: 4.49637	Reactive groups: 0

Topological Properties
Globularity: 0.0274838	Sterimol/B1: 2.61456	Sterimol/B2: 3.61983	Sterimol/B3: 3.68043
Sterimol/B4: 8.56571	Sterimol/L: 17.958

Surface and Volume Properties
Accessible surface: 637.123	Positive charged surface: 407.283	Negative charged surface: 225.09	Volume: 349.25
Hydrophobic surface: 527.847	Hydrophilic surface: 109.276

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.