MMsINC Database Search


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MMsINC code: MMs02153040

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O=C1N(C(=O)c2c3c1ccc(N(C)C)c3ccc2)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H16N4O2/c1-24(2)17-11-10-14-18-12(17)6-5-7-13(18)19(26)25(20(14)27)21-22-15-8-3-4-9-16(15)23-21/h3-11H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.504 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -6.58532	SlogP: 3.5827	Reactive groups: 0

Topological Properties
Globularity: 0.0205213	Sterimol/B1: 2.37273	Sterimol/B2: 3.53204	Sterimol/B3: 4.77931
Sterimol/B4: 6.45247	Sterimol/L: 17.98

Surface and Volume Properties
Accessible surface: 587.523	Positive charged surface: 374.429	Negative charged surface: 203.296	Volume: 329
Hydrophobic surface: 485.815	Hydrophilic surface: 101.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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.