MMsINC Database Search


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MMsINC code: MMs01206510

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1c(ncnc1N1CCCC1)-c1ccccc1

InChI:

InChI=1/C21H19ClN4O/c22-17-10-6-9-16(13-17)21(27)25-19-18(15-7-2-1-3-8-15)23-14-24-20(19)26-11-4-5-12-26/h1-3,6-10,13-14H,4-5,11-12H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.226 kcal/mol

Physical Properties
Molecular Weight: 378.863 g/mol	logS: -6.17825	SlogP: 4.6495	Reactive groups: 0

Topological Properties
Globularity: 0.126728	Sterimol/B1: 3.81686	Sterimol/B2: 4.04108	Sterimol/B3: 6.225
Sterimol/B4: 7.85905	Sterimol/L: 14.317

Surface and Volume Properties
Accessible surface: 611.631	Positive charged surface: 360.251	Negative charged surface: 248.595	Volume: 350
Hydrophobic surface: 525.278	Hydrophilic surface: 86.353

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

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Ions/Tautomers related molecules: no related molecules available.