MMsINC Database Search


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MMsINC code: MMs00694642

Type: Neutral
Formula: C₂₄H₂₃N₃

SMILES:

n1c2c(cc3c(c2)cccc3)c(Nc2ccc(N3CCCCC3)cc2)cc1

InChI:

InChI=1/C24H23N3/c1-4-14-27(15-5-1)21-10-8-20(9-11-21)26-23-12-13-25-24-17-19-7-3-2-6-18(19)16-22(23)24/h2-3,6-13,16-17H,1,4-5,14-15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.583 kcal/mol

Physical Properties
Molecular Weight: 353.469 g/mol	logS: -6.15318	SlogP: 6.1219	Reactive groups: 0

Topological Properties
Globularity: 0.0202255	Sterimol/B1: 2.43065	Sterimol/B2: 2.67224	Sterimol/B3: 3.77999
Sterimol/B4: 7.32515	Sterimol/L: 20.373

Surface and Volume Properties
Accessible surface: 621.824	Positive charged surface: 408.199	Negative charged surface: 198.518	Volume: 358.875
Hydrophobic surface: 578.104	Hydrophilic surface: 43.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.