MMsINC Database Search


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

MMsINC code: MMs03153582

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)c1n(c2c(c1)cc(Oc1ccccc1)cc2)C

InChI:

InChI=1/C24H21ClN2O2/c1-27-22-12-11-21(29-20-5-3-2-4-6-20)15-18(22)16-23(27)24(28)26-14-13-17-7-9-19(25)10-8-17/h2-12,15-16H,13-14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2698 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -6.21421	SlogP: 5.95567	Reactive groups: 0

Topological Properties
Globularity: 0.0409024	Sterimol/B1: 2.27533	Sterimol/B2: 3.1063	Sterimol/B3: 4.50353
Sterimol/B4: 8.50816	Sterimol/L: 22.4348

Surface and Volume Properties
Accessible surface: 706.905	Positive charged surface: 386.206	Negative charged surface: 316.551	Volume: 389.875
Hydrophobic surface: 663.148	Hydrophilic surface: 43.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.