MMsINC Database Search


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MMsINC code: MMs02697043

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.762 kcal/mol

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

Topological Properties
Globularity: 0.107959	Sterimol/B1: 2.31047	Sterimol/B2: 2.81666	Sterimol/B3: 6.04325
Sterimol/B4: 7.7086	Sterimol/L: 15.2914

Surface and Volume Properties
Accessible surface: 545.865	Positive charged surface: 294.6	Negative charged surface: 251.265	Volume: 310.875
Hydrophobic surface: 491.203	Hydrophilic surface: 54.662

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.