MMsINC Database Search


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MMsINC code: MMs02696805

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1NC(CC)CO)cccc2

InChI:

InChI=1/C18H20ClN3O/c1-2-14(12-23)20-18-21-16-9-5-6-10-17(16)22(18)11-13-7-3-4-8-15(13)19/h3-10,14,23H,2,11-12H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2745 kcal/mol

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

Topological Properties
Globularity: 0.202519	Sterimol/B1: 2.12318	Sterimol/B2: 4.26881	Sterimol/B3: 5.54221
Sterimol/B4: 7.90289	Sterimol/L: 12.9398

Surface and Volume Properties
Accessible surface: 551.675	Positive charged surface: 337.004	Negative charged surface: 214.671	Volume: 318.375
Hydrophobic surface: 464.767	Hydrophilic surface: 86.908

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.