MMsINC Database Search


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MMsINC code: MMs00064002

Type: Neutral
Formula: C₂₃H₂₁N₃

SMILES:

n1c2c(cc(\N=C\c3cc(n(c3C)-c3ccc(cc3)C)C)cc2)ccc1

InChI:

InChI=1/C23H21N3/c1-16-6-9-22(10-7-16)26-17(2)13-20(18(26)3)15-25-21-8-11-23-19(14-21)5-4-12-24-23/h4-15H,1-3H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.53 kcal/mol

Physical Properties
Molecular Weight: 339.442 g/mol	logS: -5.15995	SlogP: 5.70136	Reactive groups: 0

Topological Properties
Globularity: 0.0329857	Sterimol/B1: 2.28763	Sterimol/B2: 2.89314	Sterimol/B3: 3.92787
Sterimol/B4: 7.77399	Sterimol/L: 19.9397

Surface and Volume Properties
Accessible surface: 636.658	Positive charged surface: 387.587	Negative charged surface: 243.787	Volume: 353.25
Hydrophobic surface: 594.543	Hydrophilic surface: 42.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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.