MMsINC Database Search


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MMsINC code: MMs00864502

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(NC(=O)COc2cc(C)c(cc2)C)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C22H18ClN3O3/c1-13-5-7-16(10-14(13)2)28-12-20(27)25-15-6-8-18(23)17(11-15)22-26-21-19(29-22)4-3-9-24-21/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)=121.278 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.88097	SlogP: 5.17754	Reactive groups: 0

Topological Properties
Globularity: 0.0140585	Sterimol/B1: 2.39897	Sterimol/B2: 3.86042	Sterimol/B3: 5.80375
Sterimol/B4: 6.86139	Sterimol/L: 19.8447

Surface and Volume Properties
Accessible surface: 696.365	Positive charged surface: 401.58	Negative charged surface: 294.785	Volume: 369.5
Hydrophobic surface: 586.13	Hydrophilic surface: 110.235

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.