MMsINC Database Search


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MMsINC code: MMs00795108

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(C(C(=O)N1CCN(CC1)c1ncccc1)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.705 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -2.91323	SlogP: 2.50612	Reactive groups: 0

Topological Properties
Globularity: 0.0444984	Sterimol/B1: 2.43062	Sterimol/B2: 2.88866	Sterimol/B3: 4.46321
Sterimol/B4: 6.66489	Sterimol/L: 18.2687

Surface and Volume Properties
Accessible surface: 591.665	Positive charged surface: 403.531	Negative charged surface: 188.134	Volume: 327.875
Hydrophobic surface: 522.706	Hydrophilic surface: 68.959

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.