MMsINC Database Search


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MMsINC code: MMs00834718

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1NCc1cccnc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H18N4/c1-15-6-4-8-17(12-15)20-24-19-10-3-2-9-18(19)21(25-20)23-14-16-7-5-11-22-13-16/h2-13H,14H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6774 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.91148	SlogP: 4.87872	Reactive groups: 0

Topological Properties
Globularity: 0.0325835	Sterimol/B1: 3.43054	Sterimol/B2: 3.80759	Sterimol/B3: 4.71541
Sterimol/B4: 8.18667	Sterimol/L: 17.5549

Surface and Volume Properties
Accessible surface: 605.504	Positive charged surface: 371.477	Negative charged surface: 223.407	Volume: 326.5
Hydrophobic surface: 546.764	Hydrophilic surface: 58.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.