MMsINC Database Search


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MMsINC code: MMs01001603

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(C)c1cc(Nc2c3c(ccc2)c(nnc3)Cc2cccnc2)ccc1

InChI:

InChI=1/C21H18N4O/c1-26-17-7-2-6-16(12-17)24-20-9-3-8-18-19(20)14-23-25-21(18)11-15-5-4-10-22-13-15/h2-10,12-14,24H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.249 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -4.36585	SlogP: 4.36777	Reactive groups: 0

Topological Properties
Globularity: 0.0695499	Sterimol/B1: 2.35734	Sterimol/B2: 3.35616	Sterimol/B3: 4.95067
Sterimol/B4: 6.47227	Sterimol/L: 17.7326

Surface and Volume Properties
Accessible surface: 593.148	Positive charged surface: 392.106	Negative charged surface: 191.894	Volume: 329.125
Hydrophobic surface: 519.054	Hydrophilic surface: 74.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.