MMsINC Database Search


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MMsINC code: MMs00157700

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₃+

SMILES:

Clc1cc2n(CC)c([n+](c2cc1Cl)CC)\C=C\Nc1ccccc1

InChI:

InChI=1/C19H19Cl2N3/c1-3-23-17-12-15(20)16(21)13-18(17)24(4-2)19(23)10-11-22-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.063 kcal/mol

Physical Properties
Molecular Weight: 361.296 g/mol	logS: -5.35996	SlogP: 5.891	Reactive groups: 0

Topological Properties
Globularity: 0.0271023	Sterimol/B1: 2.21035	Sterimol/B2: 3.49782	Sterimol/B3: 3.53796
Sterimol/B4: 8.14058	Sterimol/L: 17.6431

Surface and Volume Properties
Accessible surface: 593.872	Positive charged surface: 304.396	Negative charged surface: 289.476	Volume: 341.25
Hydrophobic surface: 501.972	Hydrophilic surface: 91.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.