MMsINC Database Search


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

MMsINC code: MMs03958284

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc(ccc1OC(C)C)\C=C\1/NC(=O)N(Cc2cc(ccc2)C)C/1=O

InChI:

InChI=1/C21H21ClN2O3/c1-13(2)27-19-8-7-15(10-17(19)22)11-18-20(25)24(21(26)23-18)12-16-6-4-5-14(3)9-16/h4-11,13H,12H2,1-3H3,(H,23,26)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1025 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -6.05467	SlogP: 4.79492	Reactive groups: 0

Topological Properties
Globularity: 0.0498213	Sterimol/B1: 2.18122	Sterimol/B2: 2.62795	Sterimol/B3: 4.32363
Sterimol/B4: 9.20012	Sterimol/L: 17.2504

Surface and Volume Properties
Accessible surface: 632.028	Positive charged surface: 367.55	Negative charged surface: 264.478	Volume: 360.375
Hydrophobic surface: 493.558	Hydrophilic surface: 138.47

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.