MMsINC Database Search


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MMsINC code: MMs01223186

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2ccccc2)c2cccnc2)c1C

InChI:

InChI=1/C21H19N3/c1-15-20(18-11-5-6-12-19(18)23-15)21(16-8-7-13-22-14-16)24-17-9-3-2-4-10-17/h2-14,21,23-24H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4828 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -4.06229	SlogP: 5.16832	Reactive groups: 0

Topological Properties
Globularity: 0.327401	Sterimol/B1: 2.331	Sterimol/B2: 3.92797	Sterimol/B3: 6.96171
Sterimol/B4: 8.15809	Sterimol/L: 14.4417

Surface and Volume Properties
Accessible surface: 557.623	Positive charged surface: 331.309	Negative charged surface: 223.46	Volume: 320.875
Hydrophobic surface: 509.264	Hydrophilic surface: 48.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.