MMsINC Database Search


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MMsINC code: MMs00431694

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(C(C(=O)N1CCN(CC1)c1ncccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C19H23N3O2/c1-15-6-5-7-17(14-15)24-16(2)19(23)22-12-10-21(11-13-22)18-8-3-4-9-20-18/h3-9,14,16H,10-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.456 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.22668	SlogP: 2.50612	Reactive groups: 0

Topological Properties
Globularity: 0.0385778	Sterimol/B1: 3.03659	Sterimol/B2: 3.98354	Sterimol/B3: 4.18622
Sterimol/B4: 4.92303	Sterimol/L: 19.3678

Surface and Volume Properties
Accessible surface: 596.636	Positive charged surface: 406.946	Negative charged surface: 189.69	Volume: 327.125
Hydrophobic surface: 520.528	Hydrophilic surface: 76.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.