MMsINC Database Search


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MMsINC code: MMs00808110

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

Oc1ccc(cc1)/C(=N\N1CCN(CC1)c1ncccc1)/CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.655 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.32832	SlogP: 2.7235	Reactive groups: 0

Topological Properties
Globularity: 0.0721828	Sterimol/B1: 2.54288	Sterimol/B2: 2.8727	Sterimol/B3: 4.50084
Sterimol/B4: 7.37636	Sterimol/L: 18.3596

Surface and Volume Properties
Accessible surface: 577.329	Positive charged surface: 407.42	Negative charged surface: 169.909	Volume: 315.625
Hydrophobic surface: 477.307	Hydrophilic surface: 100.022

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.