MMsINC Database Search


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MMsINC code: MMs00159493

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O1CCN(CC1)C(c1ccc(N2CCCC2)cc1)=C1C=CC(C=C1)=C(C#N)C#N

InChI:

InChI=1/C24H24N4O/c25-17-22(18-26)19-3-5-20(6-4-19)24(28-13-15-29-16-14-28)21-7-9-23(10-8-21)27-11-1-2-12-27/h3-10H,1-2,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.812 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.04878	SlogP: 3.79987	Reactive groups: 0

Topological Properties
Globularity: 0.0876155	Sterimol/B1: 3.27124	Sterimol/B2: 3.80535	Sterimol/B3: 5.30095
Sterimol/B4: 9.25639	Sterimol/L: 17.4349

Surface and Volume Properties
Accessible surface: 658.706	Positive charged surface: 434.859	Negative charged surface: 216.384	Volume: 386.625
Hydrophobic surface: 474.44	Hydrophilic surface: 184.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.