MMsINC Database Search


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MMsINC code: MMs02987274

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(N(CC)CC)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1

InChI:

InChI=1/C24H23N3O/c1-3-27(4-2)24(28)17-9-11-20(12-10-17)26-22-13-14-25-23-16-19-8-6-5-7-18(19)15-21(22)23/h5-16H,3-4H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.727 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.16618	SlogP: 5.6136	Reactive groups: 0

Topological Properties
Globularity: 0.0430528	Sterimol/B1: 3.06775	Sterimol/B2: 3.63349	Sterimol/B3: 4.05042
Sterimol/B4: 6.34767	Sterimol/L: 20.566

Surface and Volume Properties
Accessible surface: 654.719	Positive charged surface: 397.446	Negative charged surface: 239.407	Volume: 371.125
Hydrophobic surface: 551.006	Hydrophilic surface: 103.713

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.