MMsINC Database Search


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MMsINC code: MMs00096699

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)CN1CCN(CC1)Cc1ncccc1

InChI:

InChI=1/C19H25N3O2/c1-23-18-7-6-16(13-19(18)24-2)14-21-9-11-22(12-10-21)15-17-5-3-4-8-20-17/h3-8,13H,9-12,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.93 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -2.0665	SlogP: 2.9494	Reactive groups: 0

Topological Properties
Globularity: 0.105781	Sterimol/B1: 2.32865	Sterimol/B2: 4.92743	Sterimol/B3: 5.7744
Sterimol/B4: 5.98235	Sterimol/L: 17.0561

Surface and Volume Properties
Accessible surface: 617.221	Positive charged surface: 501.507	Negative charged surface: 115.714	Volume: 334
Hydrophobic surface: 578.367	Hydrophilic surface: 38.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00096700
ASINEX-ZINC00239234