MMsINC Database Search


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MMsINC code: MMs00859911

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cccc(Nc2c3cc(OCC)ccc3ncc2C(OCC)=O)c1C

InChI:

InChI=1/C21H21ClN2O3/c1-4-26-14-9-10-19-15(11-14)20(16(12-23-19)21(25)27-5-2)24-18-8-6-7-17(22)13(18)3/h6-12H,4-5H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.713 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.57503	SlogP: 5.51562	Reactive groups: 0

Topological Properties
Globularity: 0.0954245	Sterimol/B1: 3.51784	Sterimol/B2: 5.25535	Sterimol/B3: 5.78259
Sterimol/B4: 7.3359	Sterimol/L: 17.9809

Surface and Volume Properties
Accessible surface: 656.575	Positive charged surface: 414.057	Negative charged surface: 239.364	Volume: 361.875
Hydrophobic surface: 557.019	Hydrophilic surface: 99.556

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.