MMsINC Database Search


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MMsINC code: MMs02696913

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1NCc1ccccc1)cccc2

InChI:

InChI=1/C21H19N3/c1-3-9-17(10-4-1)15-22-21-23-19-13-7-8-14-20(19)24(21)16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6671 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -5.63259	SlogP: 5.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0910468	Sterimol/B1: 3.57658	Sterimol/B2: 3.64585	Sterimol/B3: 5.3808
Sterimol/B4: 6.59037	Sterimol/L: 15.6995

Surface and Volume Properties
Accessible surface: 583.881	Positive charged surface: 336.145	Negative charged surface: 247.736	Volume: 324.5
Hydrophobic surface: 537.598	Hydrophilic surface: 46.283

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.