MMsINC Database Search


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

MMsINC code: MMs01030580

Type: Neutral
Formula: C₂₂H₂₁ClN₄O₂

SMILES:

Clc1cc(ccc1NC(=O)CN1N=C(n2c(cc3cc(ccc23)C)C1=O)CC)C

InChI:

InChI=1/C22H21ClN4O2/c1-4-20-25-26(12-21(28)24-17-7-5-14(3)10-16(17)23)22(29)19-11-15-9-13(2)6-8-18(15)27(19)20/h5-11H,4,12H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.223 kcal/mol

Physical Properties
Molecular Weight: 408.889 g/mol	logS: -6.39238	SlogP: 4.57764	Reactive groups: 0

Topological Properties
Globularity: 0.0927335	Sterimol/B1: 2.24838	Sterimol/B2: 3.48324	Sterimol/B3: 5.71926
Sterimol/B4: 8.21711	Sterimol/L: 19.512

Surface and Volume Properties
Accessible surface: 684.641	Positive charged surface: 375.426	Negative charged surface: 303.252	Volume: 378.125
Hydrophobic surface: 574.329	Hydrophilic surface: 110.312

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.