MMsINC Database Search


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MMsINC code: MMs01179902

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N(Cc1[nH]cnc1C)Cc1ccccc1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.505 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -2.92613	SlogP: 3.48852	Reactive groups: 0

Topological Properties
Globularity: 0.168217	Sterimol/B1: 2.41253	Sterimol/B2: 5.00136	Sterimol/B3: 5.85522
Sterimol/B4: 6.65661	Sterimol/L: 13.1395

Surface and Volume Properties
Accessible surface: 533.555	Positive charged surface: 347.689	Negative charged surface: 185.865	Volume: 301.125
Hydrophobic surface: 457.154	Hydrophilic surface: 76.401

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.