MMsINC Database Search


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MMsINC code: MMs03181647

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1ncccc1C)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C24H21N3O/c1-3-17-10-12-18(13-11-17)22-15-20(19-8-4-5-9-21(19)26-22)24(28)27-23-16(2)7-6-14-25-23/h4-15H,3H2,1-2H3,(H,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.539 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.54132	SlogP: 5.41989	Reactive groups: 0

Topological Properties
Globularity: 0.0145495	Sterimol/B1: 2.04033	Sterimol/B2: 3.4532	Sterimol/B3: 3.81385
Sterimol/B4: 10.1782	Sterimol/L: 17.7262

Surface and Volume Properties
Accessible surface: 654.958	Positive charged surface: 386.567	Negative charged surface: 258.033	Volume: 367.25
Hydrophobic surface: 574.379	Hydrophilic surface: 80.579

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.