MMsINC Database Search


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MMsINC code: MMs02028727

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(CCCC)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H21N3O2/c1-3-4-11-26-19-10-9-15(13-20(19)25-2)12-16(14-22)21-23-17-7-5-6-8-18(17)24-21/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6896 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.4156	SlogP: 4.81458	Reactive groups: 0

Topological Properties
Globularity: 0.0147844	Sterimol/B1: 2.70221	Sterimol/B2: 2.78261	Sterimol/B3: 3.59323
Sterimol/B4: 8.10421	Sterimol/L: 21.0183

Surface and Volume Properties
Accessible surface: 661.162	Positive charged surface: 438.986	Negative charged surface: 222.176	Volume: 347.625
Hydrophobic surface: 536.205	Hydrophilic surface: 124.957

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.