MMsINC Database Search


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MMsINC code: MMs01089417

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CC(=O)N\N=C/c1c2c(n(c1)C)cccc2)c1ccccc1-c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-27-16-19(20-11-5-7-13-22(20)27)15-25-26-24(28)17-29-23-14-8-6-12-21(23)18-9-3-2-4-10-18/h2-16H,17H2,1H3,(H,26,28)/b25-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.035 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.22526	SlogP: 4.7336	Reactive groups: 0

Topological Properties
Globularity: 0.0302292	Sterimol/B1: 2.53533	Sterimol/B2: 3.56221	Sterimol/B3: 4.323
Sterimol/B4: 7.5881	Sterimol/L: 19.1509

Surface and Volume Properties
Accessible surface: 680.673	Positive charged surface: 403.488	Negative charged surface: 266.935	Volume: 380.375
Hydrophobic surface: 588.758	Hydrophilic surface: 91.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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.