MMsINC Database Search


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MMsINC code: MMs01948075

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2ncn(c2cc1)CCc1ccccc1

InChI:

InChI=1/C23H21N3O2/c1-28-20-10-7-18(8-11-20)23(27)25-19-9-12-22-21(15-19)24-16-26(22)14-13-17-5-3-2-4-6-17/h2-12,15-16H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3671 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.54833	SlogP: 4.80627	Reactive groups: 0

Topological Properties
Globularity: 0.0119568	Sterimol/B1: 2.51942	Sterimol/B2: 3.12917	Sterimol/B3: 3.3379
Sterimol/B4: 6.67663	Sterimol/L: 22.6081

Surface and Volume Properties
Accessible surface: 670.074	Positive charged surface: 419.424	Negative charged surface: 250.65	Volume: 364.5
Hydrophobic surface: 592.669	Hydrophilic surface: 77.405

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.