MMsINC Database Search


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MMsINC code: MMs00733901

Type: Neutral
Formula: C₂₀H₂₄Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1OCCCN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H24Cl2N2O/c21-18-8-4-9-19(22)20(18)25-15-5-10-23-11-13-24(14-12-23)16-17-6-2-1-3-7-17/h1-4,6-9H,5,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2659 kcal/mol

Physical Properties
Molecular Weight: 379.331 g/mol	logS: -4.81813	SlogP: 4.8465	Reactive groups: 0

Topological Properties
Globularity: 0.0420925	Sterimol/B1: 2.4234	Sterimol/B2: 3.36152	Sterimol/B3: 4.00957
Sterimol/B4: 7.24773	Sterimol/L: 19.3265

Surface and Volume Properties
Accessible surface: 665.261	Positive charged surface: 397.222	Negative charged surface: 268.04	Volume: 364.25
Hydrophobic surface: 651.201	Hydrophilic surface: 14.06

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00733902
CHEMBRIDGE-ZINC02881105