MMsINC Database Search


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

MMsINC code: MMs01068694

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₂

SMILES:

Clc1cc(N(C(=O)CN2N=Cc3c([nH]c4c3cc(cc4)C)C2=O)CC)ccc1

InChI:

InChI=1/C21H19ClN4O2/c1-3-25(15-6-4-5-14(22)10-15)19(27)12-26-21(28)20-17(11-23-26)16-9-13(2)7-8-18(16)24-20/h4-11,24H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.457 kcal/mol

Physical Properties
Molecular Weight: 394.862 g/mol	logS: -5.65534	SlogP: 3.97252	Reactive groups: 0

Topological Properties
Globularity: 0.0898427	Sterimol/B1: 2.46499	Sterimol/B2: 2.89532	Sterimol/B3: 5.37926
Sterimol/B4: 7.70701	Sterimol/L: 18.7766

Surface and Volume Properties
Accessible surface: 656.539	Positive charged surface: 351.533	Negative charged surface: 299.588	Volume: 361.625
Hydrophobic surface: 506.478	Hydrophilic surface: 150.061

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.