MMsINC Database Search


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MMsINC code: MMs01734590

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)/C(=N/N1CCN(CC1)c1ncccc1)/C

InChI:

InChI=1/C18H22N4O/c1-15(16-6-8-17(23-2)9-7-16)20-22-13-11-21(12-14-22)18-5-3-4-10-19-18/h3-10H,11-14H2,1-2H3/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.896 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.53888	SlogP: 2.6364	Reactive groups: 0

Topological Properties
Globularity: 0.0824306	Sterimol/B1: 2.45421	Sterimol/B2: 2.5713	Sterimol/B3: 4.64089
Sterimol/B4: 9.0283	Sterimol/L: 16.4067

Surface and Volume Properties
Accessible surface: 569.679	Positive charged surface: 425.721	Negative charged surface: 143.959	Volume: 315.25
Hydrophobic surface: 524.599	Hydrophilic surface: 45.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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.