MMsINC Database Search


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MMsINC code: MMs00656842

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1cccc(NC(=O)c2cc3OCCOc3cc2)c1N1CCCCC1

InChI:

InChI=1/C20H21ClN2O3/c21-15-5-4-6-16(19(15)23-9-2-1-3-10-23)22-20(24)14-7-8-17-18(13-14)26-12-11-25-17/h4-8,13H,1-3,9-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.654 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -5.02032	SlogP: 4.3538	Reactive groups: 0

Topological Properties
Globularity: 0.0535941	Sterimol/B1: 2.55992	Sterimol/B2: 3.26179	Sterimol/B3: 4.14698
Sterimol/B4: 9.25341	Sterimol/L: 16.6628

Surface and Volume Properties
Accessible surface: 604.555	Positive charged surface: 398.347	Negative charged surface: 206.207	Volume: 342.375
Hydrophobic surface: 546.245	Hydrophilic surface: 58.31

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

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Ions/Tautomers related molecules: no related molecules available.