MMsINC Database Search


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MMsINC code: MMs00407733

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1CN(C(=O)C)C)cccc2

InChI:

InChI=1/C18H18ClN3O/c1-13(23)21(2)12-18-20-16-9-5-6-10-17(16)22(18)11-14-7-3-4-8-15(14)19/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9708 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -4.0801	SlogP: 4.2491	Reactive groups: 0

Topological Properties
Globularity: 0.182386	Sterimol/B1: 2.45677	Sterimol/B2: 5.11669	Sterimol/B3: 5.17061
Sterimol/B4: 7.45067	Sterimol/L: 13.0622

Surface and Volume Properties
Accessible surface: 536.889	Positive charged surface: 315.62	Negative charged surface: 221.269	Volume: 310.875
Hydrophobic surface: 480.822	Hydrophilic surface: 56.067

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.