MMsINC Database Search


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MMsINC code: MMs02599004

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

OC(=O)c1cnc2c(cc(N(C)C)cc2)c1Nc1cc(N)ccc1

InChI:

InChI=1/C18H18N4O2/c1-22(2)13-6-7-16-14(9-13)17(15(10-20-16)18(23)24)21-12-5-3-4-11(19)8-12/h3-10H,19H2,1-2H3,(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.04 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.21143	SlogP: 3.3248	Reactive groups: 0

Topological Properties
Globularity: 0.120701	Sterimol/B1: 3.3399	Sterimol/B2: 3.55044	Sterimol/B3: 4.56668
Sterimol/B4: 7.8074	Sterimol/L: 13.1386

Surface and Volume Properties
Accessible surface: 553.554	Positive charged surface: 407.445	Negative charged surface: 143.34	Volume: 308.375
Hydrophobic surface: 376.505	Hydrophilic surface: 177.049

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02599005
OTAVA-ZINC05511015