MMsINC Database Search


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MMsINC code: MMs02511225

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C/1N(N=C(\C\1=C\1/N(CCC/1)C)c1[nH]ccc1)c1ccccc1

InChI:

InChI=1/C18H18N4O/c1-21-12-6-10-15(21)16-17(14-9-5-11-19-14)20-22(18(16)23)13-7-3-2-4-8-13/h2-5,7-9,11,19H,6,10,12H2,1H3/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.863 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.24328	SlogP: 2.7453	Reactive groups: 0

Topological Properties
Globularity: 0.0375334	Sterimol/B1: 2.511	Sterimol/B2: 2.74891	Sterimol/B3: 3.36435
Sterimol/B4: 9.49481	Sterimol/L: 14.7651

Surface and Volume Properties
Accessible surface: 539.15	Positive charged surface: 356.635	Negative charged surface: 182.514	Volume: 297.5
Hydrophobic surface: 466.046	Hydrophilic surface: 73.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.