MMsINC Database Search


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MMsINC code: MMs00931856

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccccc1CNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)C

InChI:

InChI=1/C21H18ClN3O2/c1-24-12-15(20(26)23-11-13-7-3-5-9-16(13)22)18-14-8-4-6-10-17(14)25(2)19(18)21(24)27/h3-10,12H,11H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2826 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -4.84117	SlogP: 4.2002	Reactive groups: 0

Topological Properties
Globularity: 0.0403675	Sterimol/B1: 2.00836	Sterimol/B2: 3.27274	Sterimol/B3: 4.85182
Sterimol/B4: 10.0584	Sterimol/L: 16.7974

Surface and Volume Properties
Accessible surface: 621.907	Positive charged surface: 358.533	Negative charged surface: 257.652	Volume: 347.625
Hydrophobic surface: 557.97	Hydrophilic surface: 63.937

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

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Ions/Tautomers related molecules: no related molecules available.