MMsINC Database Search


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MMsINC code: MMs02465758

Type: Neutral
Formula: C₂₆H₂₂ClN₃O

SMILES:

Clc1cc2nccc(Nc3ccc(cc3)C(=O)\C=C/c3ccc(N(C)C)cc3)c2cc1

InChI:

InChI=1/C26H22ClN3O/c1-30(2)22-11-3-18(4-12-22)5-14-26(31)19-6-9-21(10-7-19)29-24-15-16-28-25-17-20(27)8-13-23(24)25/h3-17H,1-2H3,(H,28,29)/b14-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.669 kcal/mol

Physical Properties
Molecular Weight: 427.935 g/mol	logS: -6.83407	SlogP: 6.5939	Reactive groups: 1

Topological Properties
Globularity: 0.0183493	Sterimol/B1: 2.10875	Sterimol/B2: 2.89562	Sterimol/B3: 3.7499
Sterimol/B4: 7.49859	Sterimol/L: 23.1724

Surface and Volume Properties
Accessible surface: 719.634	Positive charged surface: 429.275	Negative charged surface: 285.18	Volume: 412.125
Hydrophobic surface: 674.157	Hydrophilic surface: 45.477

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.