MMsINC Database Search


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MMsINC code: MMs01730577

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)/C(=N/N1CCN(CC1)c1ccccc1)/C

InChI:

InChI=1/C19H23N3O/c1-16(17-8-10-19(23-2)11-9-17)20-22-14-12-21(13-15-22)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.271 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.48576	SlogP: 3.2414	Reactive groups: 0

Topological Properties
Globularity: 0.0808047	Sterimol/B1: 2.45379	Sterimol/B2: 2.57014	Sterimol/B3: 4.69187
Sterimol/B4: 8.98833	Sterimol/L: 16.4317

Surface and Volume Properties
Accessible surface: 572.891	Positive charged surface: 401.486	Negative charged surface: 171.405	Volume: 319.5
Hydrophobic surface: 538.085	Hydrophilic surface: 34.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.