MMsINC Database Search


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MMsINC code: MMs01661523

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1ncc(cc1)C(=O)\N=C/1\N(Cc2c\1cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H20ClN3O/c1-15(2)16-7-10-19(11-8-16)27-14-18-5-3-4-6-20(18)22(27)26-23(28)17-9-12-21(24)25-13-17/h3-13,15H,14H2,1-2H3/b26-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.654 kcal/mol

Physical Properties
Molecular Weight: 389.886 g/mol	logS: -6.91303	SlogP: 5.732	Reactive groups: 0

Topological Properties
Globularity: 0.0538399	Sterimol/B1: 2.56218	Sterimol/B2: 5.1166	Sterimol/B3: 6.8416
Sterimol/B4: 7.18018	Sterimol/L: 15.8606

Surface and Volume Properties
Accessible surface: 649.748	Positive charged surface: 358.619	Negative charged surface: 291.129	Volume: 371.625
Hydrophobic surface: 547.811	Hydrophilic surface: 101.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.