MMsINC Database Search


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MMsINC code: MMs02697042

Type: Neutral
Formula: C₁₈H₂₀ClN₃

SMILES:

Clc1cccc(Nc2nc3c(n2C(CC)C)cccc3)c1C

InChI:

InChI=1/C18H20ClN3/c1-4-12(2)22-17-11-6-5-9-16(17)21-18(22)20-15-10-7-8-14(19)13(15)3/h5-12H,4H2,1-3H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7403 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -5.6716	SlogP: 5.80822	Reactive groups: 0

Topological Properties
Globularity: 0.118407	Sterimol/B1: 2.3764	Sterimol/B2: 2.99986	Sterimol/B3: 6.10262
Sterimol/B4: 7.45922	Sterimol/L: 15.3175

Surface and Volume Properties
Accessible surface: 550.235	Positive charged surface: 298.368	Negative charged surface: 251.868	Volume: 308.375
Hydrophobic surface: 495.765	Hydrophilic surface: 54.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.