MMsINC Database Search


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MMsINC code: MMs00414962

Type: Neutral
Formula: C₁₉H₂₃ClN₄O₂

SMILES:

Clc1cc(NC(=O)C2CCN(CC2)c2nc(cc(n2)C)C)c(OC)cc1

InChI:

InChI=1/C19H23ClN4O2/c1-12-10-13(2)22-19(21-12)24-8-6-14(7-9-24)18(25)23-16-11-15(20)4-5-17(16)26-3/h4-5,10-11,14H,6-9H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.74 kcal/mol

Physical Properties
Molecular Weight: 374.872 g/mol	logS: -4.53363	SlogP: 3.61054	Reactive groups: 0

Topological Properties
Globularity: 0.0250444	Sterimol/B1: 2.57244	Sterimol/B2: 3.58199	Sterimol/B3: 4.05922
Sterimol/B4: 7.21492	Sterimol/L: 18.398

Surface and Volume Properties
Accessible surface: 654.531	Positive charged surface: 445.39	Negative charged surface: 209.141	Volume: 353.25
Hydrophobic surface: 592.263	Hydrophilic surface: 62.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.