MMsINC Database Search


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MMsINC code: MMs02903832

Type: Neutral
Formula: C₂₃H₂₁ClN₄

SMILES:

Clc1ccccc1N1CCN(CC1)\C(=C\C=C(C#N)C#N)\c1ccc(cc1)C

InChI:

InChI=1/C23H21ClN4/c1-18-6-9-20(10-7-18)22(11-8-19(16-25)17-26)27-12-14-28(15-13-27)23-5-3-2-4-21(23)24/h2-11H,12-15H2,1H3/b22-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.814 kcal/mol

Physical Properties
Molecular Weight: 388.902 g/mol	logS: -6.17665	SlogP: 4.78509	Reactive groups: 0

Topological Properties
Globularity: 0.0617568	Sterimol/B1: 2.09987	Sterimol/B2: 3.3815	Sterimol/B3: 3.54807
Sterimol/B4: 13.2698	Sterimol/L: 16.3226

Surface and Volume Properties
Accessible surface: 653.435	Positive charged surface: 346.474	Negative charged surface: 306.961	Volume: 382.25
Hydrophobic surface: 487.585	Hydrophilic surface: 165.85

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.