MMsINC Database Search


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MMsINC code: MMs00798790

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nncn1C)CCc1ccccc1

InChI:

InChI=1/C18H18N4O/c1-22-13-19-21-18(22)15-8-5-9-16(12-15)20-17(23)11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3948 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.47643	SlogP: 3.41257	Reactive groups: 0

Topological Properties
Globularity: 0.0371549	Sterimol/B1: 2.75266	Sterimol/B2: 4.04691	Sterimol/B3: 4.6261
Sterimol/B4: 5.40609	Sterimol/L: 18.1628

Surface and Volume Properties
Accessible surface: 581.197	Positive charged surface: 368.707	Negative charged surface: 212.49	Volume: 303.5
Hydrophobic surface: 494.539	Hydrophilic surface: 86.658

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.