MMsINC Database Search


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MMsINC code: MMs00858567

Type: Neutral
Formula: C₂₁H₁₉N₅

SMILES:

n1cnc(-n2nc(cc2-c2ccccc2)-c2ccccc2)cc1N(C)C

InChI:

InChI=1/C21H19N5/c1-25(2)20-14-21(23-15-22-20)26-19(17-11-7-4-8-12-17)13-18(24-26)16-9-5-3-6-10-16/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4468 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -5.78194	SlogP: 4.0623	Reactive groups: 0

Topological Properties
Globularity: 0.025112	Sterimol/B1: 2.30835	Sterimol/B2: 2.38751	Sterimol/B3: 3.68462
Sterimol/B4: 11.2896	Sterimol/L: 15.7283

Surface and Volume Properties
Accessible surface: 617.948	Positive charged surface: 408.948	Negative charged surface: 208.999	Volume: 342
Hydrophobic surface: 549.119	Hydrophilic surface: 68.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.