MMsINC Database Search


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MMsINC code: MMs02697243

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

n1c2c(n(Cc3ccc(cc3)C)c1Nc1cc(C)c(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3504 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -7.11031	SlogP: 6.01986	Reactive groups: 0

Topological Properties
Globularity: 0.142659	Sterimol/B1: 2.12823	Sterimol/B2: 2.54182	Sterimol/B3: 5.93631
Sterimol/B4: 10.627	Sterimol/L: 15.3101

Surface and Volume Properties
Accessible surface: 631.643	Positive charged surface: 372.056	Negative charged surface: 259.587	Volume: 356.5
Hydrophobic surface: 596.482	Hydrophilic surface: 35.161

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.