MMsINC Database Search


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MMsINC code: MMs01811565

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₃O+

SMILES:

Clc1cc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccccc2)ccc1Cl

InChI:

InChI=1/C20H17Cl2N3O/c21-16-9-8-15(11-17(16)22)23-19(26)13-24-12-18(14-5-2-1-3-6-14)25-10-4-7-20(24)25/h1-3,5-6,8-9,11-12H,4,7,10,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.122 kcal/mol

Physical Properties
Molecular Weight: 387.29 g/mol	logS: -5.83038	SlogP: 4.86707	Reactive groups: 0

Topological Properties
Globularity: 0.0874878	Sterimol/B1: 3.10094	Sterimol/B2: 4.18378	Sterimol/B3: 4.54951
Sterimol/B4: 7.87646	Sterimol/L: 18.4784

Surface and Volume Properties
Accessible surface: 642.221	Positive charged surface: 352.803	Negative charged surface: 289.418	Volume: 351.375
Hydrophobic surface: 571.247	Hydrophilic surface: 70.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.