MMsINC Database Search


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MMsINC code: MMs00236895

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1cccc(C)c1C)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O/c1-13-6-3-8-16(14(13)2)21-17(23)15-7-4-11-22(12-15)18-19-9-5-10-20-18/h3,5-6,8-10,15H,4,7,11-12H2,1-2H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4793 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.75657	SlogP: 2.94854	Reactive groups: 0

Topological Properties
Globularity: 0.0879714	Sterimol/B1: 3.26825	Sterimol/B2: 4.05462	Sterimol/B3: 4.82764
Sterimol/B4: 6.4561	Sterimol/L: 16.6007

Surface and Volume Properties
Accessible surface: 573.605	Positive charged surface: 417.363	Negative charged surface: 156.242	Volume: 311.5
Hydrophobic surface: 520.06	Hydrophilic surface: 53.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.