MMsINC Database Search


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MMsINC code: MMs00266474

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCCCC)ccc1

InChI:

InChI=1/C21H21ClN2O3/c1-2-3-6-12-24-17-11-5-4-10-16(17)19(25)18(21(24)27)20(26)23-15-9-7-8-14(22)13-15/h4-5,7-11,13,25H,2-3,6,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2449 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -6.08301	SlogP: 4.7846	Reactive groups: 0

Topological Properties
Globularity: 0.0258874	Sterimol/B1: 2.63488	Sterimol/B2: 3.61327	Sterimol/B3: 3.68383
Sterimol/B4: 9.79325	Sterimol/L: 18.1484

Surface and Volume Properties
Accessible surface: 643.887	Positive charged surface: 362.267	Negative charged surface: 281.62	Volume: 359.875
Hydrophobic surface: 532.263	Hydrophilic surface: 111.624

Pharmacophoric Properties
Hydrogen bond donors: 2	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.