MMsINC Database Search


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MMsINC code: MMs00770364

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C21H20N4O/c1-15-2-7-19-20(12-15)24-21(23-19)17(14-22)13-16-3-5-18(6-4-16)25-8-10-26-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,23,24)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.532 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -4.96345	SlogP: 3.7721	Reactive groups: 0

Topological Properties
Globularity: 0.0614418	Sterimol/B1: 2.18431	Sterimol/B2: 2.61846	Sterimol/B3: 3.99689
Sterimol/B4: 10.993	Sterimol/L: 15.1446

Surface and Volume Properties
Accessible surface: 597.757	Positive charged surface: 394.327	Negative charged surface: 203.43	Volume: 338.625
Hydrophobic surface: 472.613	Hydrophilic surface: 125.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.