MMsINC Database Search


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MMsINC code: MMs00878265

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

o1nc(c2CCc3c(-c12)cccc3)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C18H18N4O2/c23-18(20-8-3-10-22-11-9-19-12-22)16-15-7-6-13-4-1-2-5-14(13)17(15)24-21-16/h1-2,4-5,9,11-12H,3,6-8,10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8876 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.75215	SlogP: 2.72314	Reactive groups: 0

Topological Properties
Globularity: 0.0217701	Sterimol/B1: 3.54437	Sterimol/B2: 3.65228	Sterimol/B3: 3.8378
Sterimol/B4: 4.60415	Sterimol/L: 20.0694

Surface and Volume Properties
Accessible surface: 592.817	Positive charged surface: 408.151	Negative charged surface: 184.665	Volume: 309.875
Hydrophobic surface: 479.543	Hydrophilic surface: 113.274

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: no related molecules available.