MMsINC Database Search


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MMsINC code: MMs03359772

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C1c2c3n(-c4c1cccc4)cnc3ccc2NCCN(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7105 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.64411	SlogP: 2.5434	Reactive groups: 0

Topological Properties
Globularity: 0.0189594	Sterimol/B1: 2.34391	Sterimol/B2: 3.87726	Sterimol/B3: 5.30214
Sterimol/B4: 5.65708	Sterimol/L: 16.6898

Surface and Volume Properties
Accessible surface: 548.895	Positive charged surface: 386.736	Negative charged surface: 162.16	Volume: 296.75
Hydrophobic surface: 477.356	Hydrophilic surface: 71.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03359775
PUBCHEM-ZINC05723876