MMsINC Database Search


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

MMsINC code: MMs00390643

Type: Tautomer
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21ClN2O3/c1-23(2)12-13-24-18(14-8-10-16(22)11-9-14)17(20(26)21(24)27)19(25)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2665 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -4.39312	SlogP: 2.9486	Reactive groups: 0

Topological Properties
Globularity: 0.17487	Sterimol/B1: 4.10733	Sterimol/B2: 4.96747	Sterimol/B3: 5.19249
Sterimol/B4: 7.1166	Sterimol/L: 15.9404

Surface and Volume Properties
Accessible surface: 605.315	Positive charged surface: 361.804	Negative charged surface: 243.511	Volume: 360.25
Hydrophobic surface: 503.581	Hydrophilic surface: 101.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs00390641
ASINEX-ZINC04870687