MMsINC Database Search


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MMsINC code: MMs00437988

Type: Neutral
Formula: C₂₁H₂₇ClN₂O₃

SMILES:

Clc1ccc(cc1)COc1c(cccc1OC)CNCCN1CCOCC1

InChI:

InChI=1/C21H27ClN2O3/c1-25-20-4-2-3-18(15-23-9-10-24-11-13-26-14-12-24)21(20)27-16-17-5-7-19(22)8-6-17/h2-8,23H,9-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.952 kcal/mol

Physical Properties
Molecular Weight: 390.911 g/mol	logS: -3.9177	SlogP: 3.8822	Reactive groups: 0

Topological Properties
Globularity: 0.0798824	Sterimol/B1: 2.30549	Sterimol/B2: 4.81414	Sterimol/B3: 5.18047
Sterimol/B4: 9.28046	Sterimol/L: 16.746

Surface and Volume Properties
Accessible surface: 680.405	Positive charged surface: 477.774	Negative charged surface: 202.631	Volume: 381.125
Hydrophobic surface: 634.657	Hydrophilic surface: 45.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00437989
ASINEX-ZINC05019916