MMsINC Database Search


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MMsINC code: MMs00737225

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(CC=C)c1ccccc1CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H23N3O/c1-2-15-23-18-8-4-3-7-17(18)16-21-11-13-22(14-12-21)19-9-5-6-10-20-19/h2-10H,1,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.391 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -2.72665	SlogP: 3.235	Reactive groups: 0

Topological Properties
Globularity: 0.117412	Sterimol/B1: 2.3087	Sterimol/B2: 3.02005	Sterimol/B3: 5.05417
Sterimol/B4: 9.35712	Sterimol/L: 15.2546

Surface and Volume Properties
Accessible surface: 579.757	Positive charged surface: 399.708	Negative charged surface: 180.049	Volume: 322.625
Hydrophobic surface: 494.648	Hydrophilic surface: 85.109

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

MMs00737226
CHEMBRIDGE-ZINC02893778