MMsINC Database Search


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MMsINC code: MMs00863835

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1c(cc(OCC(=O)Nc2cc(ccc2)-c2oc3cccnc3n2)cc1C)C

InChI:

InChI=1/C22H18ClN3O3/c1-13-9-17(10-14(2)20(13)23)28-12-19(27)25-16-6-3-5-15(11-16)22-26-21-18(29-22)7-4-8-24-21/h3-11H,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.146 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.25407	SlogP: 5.17754	Reactive groups: 0

Topological Properties
Globularity: 0.0195038	Sterimol/B1: 2.35099	Sterimol/B2: 2.93358	Sterimol/B3: 4.31232
Sterimol/B4: 9.52046	Sterimol/L: 20.2092

Surface and Volume Properties
Accessible surface: 693.468	Positive charged surface: 403.014	Negative charged surface: 290.454	Volume: 368.875
Hydrophobic surface: 574.794	Hydrophilic surface: 118.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.