MMsINC Database Search


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MMsINC code: MMs00980046

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)CCCc1noc(c1)-c1ccc(OCC)cc1

InChI:

InChI=1/C23H25ClN2O3/c1-2-28-21-12-8-18(9-13-21)22-16-20(26-29-22)4-3-5-23(27)25-15-14-17-6-10-19(24)11-7-17/h6-13,16H,2-5,14-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1 kcal/mol

Physical Properties
Molecular Weight: 412.917 g/mol	logS: -5.81187	SlogP: 5.07524	Reactive groups: 0

Topological Properties
Globularity: 0.0285892	Sterimol/B1: 3.1136	Sterimol/B2: 3.18749	Sterimol/B3: 4.58828
Sterimol/B4: 6.08179	Sterimol/L: 26.5557

Surface and Volume Properties
Accessible surface: 759.127	Positive charged surface: 453.285	Negative charged surface: 305.842	Volume: 402.375
Hydrophobic surface: 657.921	Hydrophilic surface: 101.206

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.