MMsINC Database Search


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MMsINC code: MMs00768022

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(N\C(=C\c1ccc(cc1)C)\c1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C24H21N3O/c1-16-10-12-18(13-11-16)15-22(23-25-20-8-3-4-9-21(20)26-23)27-24(28)19-7-5-6-17(2)14-19/h3-15H,1-2H3,(H,25,26)(H,27,28)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.851 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.83754	SlogP: 5.10784	Reactive groups: 0

Topological Properties
Globularity: 0.0438819	Sterimol/B1: 3.33966	Sterimol/B2: 3.92152	Sterimol/B3: 4.31779
Sterimol/B4: 8.10671	Sterimol/L: 17.9261

Surface and Volume Properties
Accessible surface: 649.297	Positive charged surface: 382.346	Negative charged surface: 266.951	Volume: 368.5
Hydrophobic surface: 595.587	Hydrophilic surface: 53.71

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.