MMsINC Database Search


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MMsINC code: MMs00115542

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)\C(=C\c1ccc(cc1)CC)\C#N

InChI:

InChI=1/C22H21N3O/c1-2-16-7-9-17(10-8-16)13-19(14-23)22(26)24-12-11-18-15-25-21-6-4-3-5-20(18)21/h3-10,13,15,25H,2,11-12H2,1H3,(H,24,26)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6581 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.5322	SlogP: 3.99612	Reactive groups: 0

Topological Properties
Globularity: 0.0384701	Sterimol/B1: 2.96213	Sterimol/B2: 4.21027	Sterimol/B3: 5.14101
Sterimol/B4: 5.16411	Sterimol/L: 21.1867

Surface and Volume Properties
Accessible surface: 654.371	Positive charged surface: 384.021	Negative charged surface: 264.931	Volume: 351.125
Hydrophobic surface: 484.749	Hydrophilic surface: 169.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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.