MMsINC Database Search


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MMsINC code: MMs00804951

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(=O)Nc1cc(ccc1)C)-c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-17-7-6-8-19(15-17)25-24(28)22-16-27(20-9-4-3-5-10-20)26-23(22)18-11-13-21(29-2)14-12-18/h3-16H,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.883 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.42826	SlogP: 5.10862	Reactive groups: 0

Topological Properties
Globularity: 0.0324622	Sterimol/B1: 2.29609	Sterimol/B2: 2.52479	Sterimol/B3: 3.99043
Sterimol/B4: 13.2381	Sterimol/L: 16.9194

Surface and Volume Properties
Accessible surface: 673.829	Positive charged surface: 403.831	Negative charged surface: 269.998	Volume: 380.5
Hydrophobic surface: 613.431	Hydrophilic surface: 60.398

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.