MMsINC Database Search


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MMsINC code: MMs02697069

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1Nc1c(cccc1C)CC)cccc2

InChI:

InChI=1/C23H23N3/c1-3-19-13-9-10-17(2)22(19)25-23-24-20-14-7-8-15-21(20)26(23)16-18-11-5-4-6-12-18/h4-15H,3,16H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0503 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -6.52471	SlogP: 5.96539	Reactive groups: 0

Topological Properties
Globularity: 0.276978	Sterimol/B1: 2.55714	Sterimol/B2: 5.31542	Sterimol/B3: 7.11829
Sterimol/B4: 7.13153	Sterimol/L: 14.4298

Surface and Volume Properties
Accessible surface: 602.216	Positive charged surface: 348.294	Negative charged surface: 253.922	Volume: 357.875
Hydrophobic surface: 562.505	Hydrophilic surface: 39.711

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: 1

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Ions/Tautomers related molecules: no related molecules available.