MMsINC Database Search


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MMsINC code: MMs00776115

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O(CCCC)c1ccc2c(cccc2)c1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H21N3O/c1-2-3-14-28-23-13-12-17-8-4-5-9-19(17)20(23)15-18(16-25)24-26-21-10-6-7-11-22(21)27-24/h4-13,15H,2-3,14H2,1H3,(H,26,27)/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.124 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -7.2431	SlogP: 5.95918	Reactive groups: 0

Topological Properties
Globularity: 0.302243	Sterimol/B1: 2.44634	Sterimol/B2: 4.73368	Sterimol/B3: 6.91252
Sterimol/B4: 8.81813	Sterimol/L: 15.7665

Surface and Volume Properties
Accessible surface: 644.739	Positive charged surface: 387.385	Negative charged surface: 249.067	Volume: 370.25
Hydrophobic surface: 528.267	Hydrophilic surface: 116.472

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.