MMsINC Database Search


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MMsINC code: MMs00657119

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1cc(C(Nc2cccnc2)c2ccc(OCC)cc2)c(O)c2ncccc12

InChI:

InChI=1/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.745 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -4.79747	SlogP: 5.6845	Reactive groups: 0

Topological Properties
Globularity: 0.151747	Sterimol/B1: 4.72338	Sterimol/B2: 4.98047	Sterimol/B3: 6.74511
Sterimol/B4: 7.09584	Sterimol/L: 15.892

Surface and Volume Properties
Accessible surface: 667.825	Positive charged surface: 407.28	Negative charged surface: 255.514	Volume: 383
Hydrophobic surface: 564.79	Hydrophilic surface: 103.035

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.