MMsINC Database Search


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MMsINC code: MMs02697055

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NC(CC)CO)cccc2

InChI:

InChI=1/C18H20ClN3O/c1-2-15(12-23)20-18-21-16-5-3-4-6-17(16)22(18)11-13-7-9-14(19)10-8-13/h3-10,15,23H,2,11-12H2,1H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5377 kcal/mol

Physical Properties
Molecular Weight: 329.831 g/mol	logS: -4.92542	SlogP: 4.1872	Reactive groups: 0

Topological Properties
Globularity: 0.157675	Sterimol/B1: 2.47144	Sterimol/B2: 5.13091	Sterimol/B3: 5.94668
Sterimol/B4: 7.398	Sterimol/L: 12.5192

Surface and Volume Properties
Accessible surface: 568.549	Positive charged surface: 330.108	Negative charged surface: 238.441	Volume: 321.25
Hydrophobic surface: 471.245	Hydrophilic surface: 97.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.