MMsINC Database Search


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MMsINC code: MMs00669720

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(Nc1c(n(nc1C)-c1ccccc1)C)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C23H21N3O/c1-16-23(17(2)26(25-16)21-10-4-3-5-11-21)24-22(27)15-18-12-13-19-8-6-7-9-20(19)14-18/h3-14H,15H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.325 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -6.07491	SlogP: 4.82351	Reactive groups: 0

Topological Properties
Globularity: 0.0927565	Sterimol/B1: 2.24373	Sterimol/B2: 2.4516	Sterimol/B3: 5.81643
Sterimol/B4: 7.46005	Sterimol/L: 19.2429

Surface and Volume Properties
Accessible surface: 643.588	Positive charged surface: 367.746	Negative charged surface: 266.052	Volume: 359.5
Hydrophobic surface: 594.848	Hydrophilic surface: 48.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.