MMsINC Database Search


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MMsINC code: MMs00643006

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂

SMILES:

Clc1cc(ccc1Cl)CN1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H22Cl2N2/c21-19-9-8-18(15-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1807 kcal/mol

Physical Properties
Molecular Weight: 361.316 g/mol	logS: -5.04536	SlogP: 5.0908	Reactive groups: 0

Topological Properties
Globularity: 0.0848189	Sterimol/B1: 3.39703	Sterimol/B2: 4.50871	Sterimol/B3: 5.05398
Sterimol/B4: 7.21156	Sterimol/L: 17.5758

Surface and Volume Properties
Accessible surface: 639.115	Positive charged surface: 361.385	Negative charged surface: 277.73	Volume: 349.875
Hydrophobic surface: 615.877	Hydrophilic surface: 23.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00643007
CHEMBRIDGE-ZINC00752443