MMsINC Database Search


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MMsINC code: MMs02006385

Type: Neutral
Formula: C₂₃H₂₁N₃

SMILES:

n1c(c2cc(ccc2nc1Nc1c(cccc1C)C)C)-c1ccccc1

InChI:

InChI=1/C23H21N3/c1-15-12-13-20-19(14-15)22(18-10-5-4-6-11-18)26-23(24-20)25-21-16(2)8-7-9-17(21)3/h4-14H,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.745 kcal/mol

Physical Properties
Molecular Weight: 339.442 g/mol	logS: -7.54652	SlogP: 5.96566	Reactive groups: 0

Topological Properties
Globularity: 0.116345	Sterimol/B1: 2.40153	Sterimol/B2: 3.40278	Sterimol/B3: 5.5891
Sterimol/B4: 9.36392	Sterimol/L: 15.6873

Surface and Volume Properties
Accessible surface: 620.058	Positive charged surface: 361.621	Negative charged surface: 251.338	Volume: 349
Hydrophobic surface: 583.124	Hydrophilic surface: 36.934

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.