MMsINC Database Search


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MMsINC code: MMs01976055

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1cc(ccc1)-c1nc(NCC(C)C)c2c(n1)cccc2

InChI:

InChI=1/C18H18ClN3/c1-12(2)11-20-18-15-8-3-4-9-16(15)21-17(22-18)13-6-5-7-14(19)10-13/h3-10,12H,11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8496 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -6.39284	SlogP: 5.0181	Reactive groups: 0

Topological Properties
Globularity: 0.0297029	Sterimol/B1: 2.34311	Sterimol/B2: 3.8327	Sterimol/B3: 6.05875
Sterimol/B4: 8.0875	Sterimol/L: 14.523

Surface and Volume Properties
Accessible surface: 562.077	Positive charged surface: 303.642	Negative charged surface: 249.588	Volume: 303.875
Hydrophobic surface: 480.394	Hydrophilic surface: 81.683

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.