MMsINC Database Search


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MMsINC code: MMs02718601

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C(=O)c1c(C)c([nH]c1C)Cc1[nH]c(C=C(C#N)C#N)c(C)c1CC)CC

InChI:

InChI=1/C21H24N4O2/c1-6-16-12(3)17(8-15(10-22)11-23)25-19(16)9-18-13(4)20(14(5)24-18)21(26)27-7-2/h8,24-25H,6-7,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3261 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -3.79568	SlogP: 4.02847	Reactive groups: 0

Topological Properties
Globularity: 0.203557	Sterimol/B1: 2.5588	Sterimol/B2: 3.28271	Sterimol/B3: 5.59026
Sterimol/B4: 10.2507	Sterimol/L: 14.3737

Surface and Volume Properties
Accessible surface: 656.923	Positive charged surface: 396.166	Negative charged surface: 260.757	Volume: 369.125
Hydrophobic surface: 417.794	Hydrophilic surface: 239.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.