MMsINC Database Search


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MMsINC code: MMs00530490

Type: Neutral
Formula: C₂₂H₁₉ClN₂O

SMILES:

Clc1ccc(OCc2nc3c(n2C(C)c2ccccc2)cccc3)cc1

InChI:

InChI=1/C22H19ClN2O/c1-16(17-7-3-2-4-8-17)25-21-10-6-5-9-20(21)24-22(25)15-26-19-13-11-18(23)12-14-19/h2-14,16H,15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.879 kcal/mol

Physical Properties
Molecular Weight: 362.86 g/mol	logS: -6.17809	SlogP: 6.2399	Reactive groups: 0

Topological Properties
Globularity: 0.136549	Sterimol/B1: 2.28092	Sterimol/B2: 5.61519	Sterimol/B3: 5.67529
Sterimol/B4: 5.79194	Sterimol/L: 16.931

Surface and Volume Properties
Accessible surface: 610.313	Positive charged surface: 309.362	Negative charged surface: 300.951	Volume: 349
Hydrophobic surface: 558.193	Hydrophilic surface: 52.12

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.