MMsINC Database Search


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MMsINC code: MMs03154229

Type: Neutral
Formula: C₂₁H₂₃Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1CNc1ncc(n1CCOC)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H23Cl2N3O2/c1-3-28-18-8-5-15(6-9-18)20-14-25-21(26(20)10-11-27-2)24-13-16-4-7-17(22)12-19(16)23/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7701 kcal/mol

Physical Properties
Molecular Weight: 420.34 g/mol	logS: -6.4332	SlogP: 6.0469	Reactive groups: 0

Topological Properties
Globularity: 0.038396	Sterimol/B1: 3.97761	Sterimol/B2: 4.07483	Sterimol/B3: 4.48545
Sterimol/B4: 6.80863	Sterimol/L: 21.9142

Surface and Volume Properties
Accessible surface: 712.742	Positive charged surface: 435.12	Negative charged surface: 277.622	Volume: 390.25
Hydrophobic surface: 643.023	Hydrophilic surface: 69.719

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.