MMsINC Database Search


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MMsINC code: MMs01136612

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N(CC)CC)-c1ccccc1

InChI:

InChI=1/C20H20ClN3O/c1-3-23(4-2)20(25)19-14-17(15-10-6-5-7-11-15)22-24(19)18-13-9-8-12-16(18)21/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.695 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -5.51574	SlogP: 4.6747	Reactive groups: 0

Topological Properties
Globularity: 0.0757589	Sterimol/B1: 2.47207	Sterimol/B2: 2.8652	Sterimol/B3: 4.57832
Sterimol/B4: 9.51456	Sterimol/L: 14.6665

Surface and Volume Properties
Accessible surface: 591.109	Positive charged surface: 331.773	Negative charged surface: 259.336	Volume: 338.625
Hydrophobic surface: 524.103	Hydrophilic surface: 67.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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.