MMsINC Database Search


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

MMsINC code: MMs01012393

Type: Neutral
Formula: C₂₂H₂₁ClN₄O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1N=C(n2c(cc3cc(ccc23)C)C1=O)C

InChI:

InChI=1/C22H21ClN4O2/c1-14-3-8-19-17(11-14)12-20-22(29)26(25-15(2)27(19)20)13-21(28)24-10-9-16-4-6-18(23)7-5-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.456 kcal/mol

Physical Properties
Molecular Weight: 408.889 g/mol	logS: -5.7222	SlogP: 3.59929	Reactive groups: 0

Topological Properties
Globularity: 0.0608734	Sterimol/B1: 2.73834	Sterimol/B2: 3.92795	Sterimol/B3: 5.29881
Sterimol/B4: 6.84787	Sterimol/L: 22.0026

Surface and Volume Properties
Accessible surface: 706.194	Positive charged surface: 379.567	Negative charged surface: 320.637	Volume: 380.25
Hydrophobic surface: 593.938	Hydrophilic surface: 112.256

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.