MMsINC Database Search


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MMsINC code: MMs00077624

Type: Neutral
Formula: C₁₉H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CCNC(=O)CC)cccc2

InChI:

InChI=1/C19H20ClN3O/c1-2-19(24)21-12-11-18-22-16-5-3-4-6-17(16)23(18)13-14-7-9-15(20)10-8-14/h3-10H,2,11-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8239 kcal/mol

Physical Properties
Molecular Weight: 341.842 g/mol	logS: -4.44933	SlogP: 4.07307	Reactive groups: 0

Topological Properties
Globularity: 0.0683179	Sterimol/B1: 2.96301	Sterimol/B2: 4.18796	Sterimol/B3: 5.78071
Sterimol/B4: 7.43287	Sterimol/L: 15.9303

Surface and Volume Properties
Accessible surface: 612.296	Positive charged surface: 348.067	Negative charged surface: 264.229	Volume: 332.125
Hydrophobic surface: 507.606	Hydrophilic surface: 104.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.