MMsINC Database Search


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MMsINC code: MMs02697244

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

n1c2c(n(Cc3ccc(cc3)C)c1Nc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C23H23N3/c1-3-18-12-14-20(15-13-18)24-23-25-21-6-4-5-7-22(21)26(23)16-19-10-8-17(2)9-11-19/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)=77.4224 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -7.15161	SlogP: 5.96539	Reactive groups: 0

Topological Properties
Globularity: 0.110469	Sterimol/B1: 2.65393	Sterimol/B2: 4.85098	Sterimol/B3: 5.26848
Sterimol/B4: 8.32724	Sterimol/L: 15.8885

Surface and Volume Properties
Accessible surface: 637.601	Positive charged surface: 385.51	Negative charged surface: 252.092	Volume: 360.875
Hydrophobic surface: 578.481	Hydrophilic surface: 59.12

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.