MMsINC Database Search


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MMsINC code: MMs01432845

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)c1ccc(OCc2c(noc2C)C)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-14-20(15(2)27-24-14)13-26-19-9-5-17(6-10-19)21(25)23-12-11-16-3-7-18(22)8-4-16/h3-10H,11-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2424 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.18608	SlogP: 4.76271	Reactive groups: 0

Topological Properties
Globularity: 0.0442332	Sterimol/B1: 2.06502	Sterimol/B2: 2.51195	Sterimol/B3: 5.3649
Sterimol/B4: 7.15852	Sterimol/L: 22.5408

Surface and Volume Properties
Accessible surface: 687.006	Positive charged surface: 355.239	Negative charged surface: 331.767	Volume: 365.625
Hydrophobic surface: 608.343	Hydrophilic surface: 78.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.