MMsINC Database Search


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MMsINC code: MMs01547252

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)/C(=N\NC(=O)Cn1c2c(nc1)cccc2)/C

InChI:

InChI=1/C18H18N4O2/c1-13(14-7-9-15(24-2)10-8-14)20-21-18(23)11-22-12-19-16-5-3-4-6-17(16)22/h3-10,12H,11H2,1-2H3,(H,21,23)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.091 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.23484	SlogP: 2.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0496379	Sterimol/B1: 2.10299	Sterimol/B2: 3.44578	Sterimol/B3: 4.99149
Sterimol/B4: 6.67789	Sterimol/L: 18.9977

Surface and Volume Properties
Accessible surface: 598.349	Positive charged surface: 386.212	Negative charged surface: 212.137	Volume: 312.125
Hydrophobic surface: 506.778	Hydrophilic surface: 91.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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.