MMsINC Database Search


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MMsINC code: MMs01059137

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(CC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0706 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.4025	SlogP: 3.0668	Reactive groups: 0

Topological Properties
Globularity: 0.0177055	Sterimol/B1: 3.46462	Sterimol/B2: 3.76923	Sterimol/B3: 3.86172
Sterimol/B4: 4.50669	Sterimol/L: 21.3674

Surface and Volume Properties
Accessible surface: 617.896	Positive charged surface: 400.519	Negative charged surface: 217.376	Volume: 311
Hydrophobic surface: 455.572	Hydrophilic surface: 162.324

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.