MMsINC Database Search


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MMsINC code: MMs00683030

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)COc1ccc(cc1)C)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O3/c1-13-4-7-15(8-5-13)27-12-19(26)24-17-11-14(6-9-16(17)22)21-25-20-18(28-21)3-2-10-23-20/h2-11H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.998 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.40705	SlogP: 4.86912	Reactive groups: 0

Topological Properties
Globularity: 0.00920172	Sterimol/B1: 2.67727	Sterimol/B2: 2.80242	Sterimol/B3: 4.77429
Sterimol/B4: 8.46504	Sterimol/L: 20.1728

Surface and Volume Properties
Accessible surface: 668.408	Positive charged surface: 373.11	Negative charged surface: 295.297	Volume: 353
Hydrophobic surface: 559.127	Hydrophilic surface: 109.281

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.