MMsINC Database Search


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MMsINC code: MMs02764517

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1cccnc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CCC

InChI:

InChI=1/C24H21N3O/c1-2-6-17-10-12-18(13-11-17)23-15-21(20-8-3-4-9-22(20)27-23)24(28)26-19-7-5-14-25-16-19/h3-5,7-16H,2,6H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.951 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.58481	SlogP: 5.50157	Reactive groups: 0

Topological Properties
Globularity: 0.0162866	Sterimol/B1: 2.47027	Sterimol/B2: 3.28286	Sterimol/B3: 4.68539
Sterimol/B4: 9.13301	Sterimol/L: 18.6254

Surface and Volume Properties
Accessible surface: 661.198	Positive charged surface: 410.123	Negative charged surface: 240.718	Volume: 370.125
Hydrophobic surface: 574.69	Hydrophilic surface: 86.508

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.