MMsINC Database Search


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MMsINC code: MMs01239513

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2ccccc2)c2ccncc2)c1C

InChI:

InChI=1/C21H19N3/c1-15-20(18-9-5-6-10-19(18)23-15)21(16-11-13-22-14-12-16)24-17-7-3-2-4-8-17/h2-14,21,23-24H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5934 kcal/mol

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

Topological Properties
Globularity: 0.3356	Sterimol/B1: 2.38849	Sterimol/B2: 3.14937	Sterimol/B3: 7.22632
Sterimol/B4: 8.09786	Sterimol/L: 14.431

Surface and Volume Properties
Accessible surface: 558.29	Positive charged surface: 343.758	Negative charged surface: 211.313	Volume: 321.5
Hydrophobic surface: 510.243	Hydrophilic surface: 48.047

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.