MMsINC Database Search


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MMsINC code: MMs03799201

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C(CC)C)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C22H23N3O2/c1-5-15(3)27-20-9-7-16(12-21(20)26-4)11-17(13-23)22-24-18-8-6-14(2)10-19(18)25-22/h6-12,15H,5H2,1-4H3,(H,24,25)/b17-11+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.216 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.70151	SlogP: 5.1214	Reactive groups: 0

Topological Properties
Globularity: 0.0341174	Sterimol/B1: 2.25841	Sterimol/B2: 4.42112	Sterimol/B3: 5.3683
Sterimol/B4: 6.23113	Sterimol/L: 20.306

Surface and Volume Properties
Accessible surface: 670.355	Positive charged surface: 442.841	Negative charged surface: 227.514	Volume: 362.625
Hydrophobic surface: 531.72	Hydrophilic surface: 138.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.