MMsINC Database Search


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

MMsINC code: MMs01346997

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₂

SMILES:

Clc1ccc(cc1)C(=O)NCCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H21ClN4O2/c20-16-6-4-15(5-7-16)19(26)22-10-8-18(25)24-13-11-23(12-14-24)17-3-1-2-9-21-17/h1-7,9H,8,10-14H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.621 kcal/mol

Physical Properties
Molecular Weight: 372.856 g/mol	logS: -3.13751	SlogP: 2.2037	Reactive groups: 0

Topological Properties
Globularity: 0.0310358	Sterimol/B1: 2.65732	Sterimol/B2: 3.63109	Sterimol/B3: 3.90654
Sterimol/B4: 6.81082	Sterimol/L: 20.9668

Surface and Volume Properties
Accessible surface: 649.425	Positive charged surface: 405.927	Negative charged surface: 243.498	Volume: 346.5
Hydrophobic surface: 554.663	Hydrophilic surface: 94.762

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.