MMsINC Database Search


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MMsINC code: MMs01176715

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N(Cc1cccnc1)C(C)C)c1cc2nccnc2cc1

InChI:

InChI=1/C18H18N4O/c1-13(2)22(12-14-4-3-7-19-11-14)18(23)15-5-6-16-17(10-15)21-9-8-20-16/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=279.94 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -1.8884	SlogP: 3.342	Reactive groups: 0

Topological Properties
Globularity: 0.176885	Sterimol/B1: 2.18493	Sterimol/B2: 4.03395	Sterimol/B3: 4.05811
Sterimol/B4: 8.56228	Sterimol/L: 13.5593

Surface and Volume Properties
Accessible surface: 514.831	Positive charged surface: 360.965	Negative charged surface: 153.866	Volume: 295.125
Hydrophobic surface: 387.298	Hydrophilic surface: 127.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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.