MMsINC Database Search


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

MMsINC code: MMs00873998

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC

InChI:

InChI=1/C21H19ClN4O/c1-3-9-26-20-17(12-15-10-13(2)7-8-18(15)23-20)19(25-26)24-21(27)14-5-4-6-16(22)11-14/h4-8,10-12H,3,9H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8467 kcal/mol

Physical Properties
Molecular Weight: 378.863 g/mol	logS: -7.40565	SlogP: 5.47502	Reactive groups: 0

Topological Properties
Globularity: 0.0177516	Sterimol/B1: 2.0553	Sterimol/B2: 2.4595	Sterimol/B3: 3.23431
Sterimol/B4: 12.0802	Sterimol/L: 17.0604

Surface and Volume Properties
Accessible surface: 665.216	Positive charged surface: 364.944	Negative charged surface: 289.423	Volume: 354.75
Hydrophobic surface: 574.123	Hydrophilic surface: 91.093

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.