MMsINC Database Search


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MMsINC code: MMs00922255

Type: Neutral
Formula: C₂₃H₂₁ClN₄O₂

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)c2n(c-3c(c2)C(=O)Nc2c-3cccc2)C)cc1

InChI:

InChI=1/C23H21ClN4O2/c1-26-20(14-18-21(26)17-4-2-3-5-19(17)25-22(18)29)23(30)28-12-10-27(11-13-28)16-8-6-15(24)7-9-16/h2-9,14H,10-13H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.266 kcal/mol

Physical Properties
Molecular Weight: 420.9 g/mol	logS: -5.23972	SlogP: 4.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0270686	Sterimol/B1: 2.22301	Sterimol/B2: 3.47916	Sterimol/B3: 3.67375
Sterimol/B4: 7.6093	Sterimol/L: 20.5845

Surface and Volume Properties
Accessible surface: 650.909	Positive charged surface: 368.192	Negative charged surface: 282.717	Volume: 379.75
Hydrophobic surface: 530.24	Hydrophilic surface: 120.669

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.