MMsINC Database Search


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

MMsINC code: MMs00271166

Type: Neutral
Formula: C₁₉H₁₉ClN₄O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)C

InChI:

InChI=1/C19H19ClN4O2/c1-12(25)21-10-9-18-23-16-11-15(7-8-17(16)24(18)2)22-19(26)13-3-5-14(20)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0931 kcal/mol

Physical Properties
Molecular Weight: 370.84 g/mol	logS: -4.44965	SlogP: 3.51677	Reactive groups: 0

Topological Properties
Globularity: 0.016549	Sterimol/B1: 3.10524	Sterimol/B2: 3.23694	Sterimol/B3: 3.69199
Sterimol/B4: 6.38323	Sterimol/L: 22.3536

Surface and Volume Properties
Accessible surface: 648.678	Positive charged surface: 373.833	Negative charged surface: 274.845	Volume: 342.625
Hydrophobic surface: 530.943	Hydrophilic surface: 117.735

Pharmacophoric Properties
Hydrogen bond donors: 2	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.