MMsINC Database Search


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MMsINC code: MMs00807215

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CC=C)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C22H21N3O2/c1-5-8-27-20-7-6-16(12-21(20)26-4)11-17(13-23)22-24-18-9-14(2)15(3)10-19(18)25-22/h5-7,9-12H,1,8H2,2-4H3,(H,24,25)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.112 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.81547	SlogP: 4.81732	Reactive groups: 0

Topological Properties
Globularity: 0.0178606	Sterimol/B1: 2.9632	Sterimol/B2: 3.11343	Sterimol/B3: 3.49516
Sterimol/B4: 7.3551	Sterimol/L: 21.1447

Surface and Volume Properties
Accessible surface: 680.408	Positive charged surface: 424.31	Negative charged surface: 256.099	Volume: 359.75
Hydrophobic surface: 514.721	Hydrophilic surface: 165.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.