MMsINC Database Search


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

MMsINC code: MMs00962146

Type: Neutral
Formula: C₂₄H₂₃ClN₄O

SMILES:

Clc1ccc(cc1)CCNC(=O)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C24H23ClN4O/c25-20-10-8-18(9-11-20)14-16-26-23(30)13-12-22-28-21-7-4-15-27-24(21)29(22)17-19-5-2-1-3-6-19/h1-11,15H,12-14,16-17H2,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.01 kcal/mol

Physical Properties
Molecular Weight: 418.928 g/mol	logS: -5.93041	SlogP: 4.69084	Reactive groups: 0

Topological Properties
Globularity: 0.0395418	Sterimol/B1: 2.36305	Sterimol/B2: 2.70799	Sterimol/B3: 4.39657
Sterimol/B4: 9.69137	Sterimol/L: 21.0532

Surface and Volume Properties
Accessible surface: 729.512	Positive charged surface: 423.33	Negative charged surface: 306.182	Volume: 406.25
Hydrophobic surface: 647.506	Hydrophilic surface: 82.006

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.