MMsINC Database Search


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MMsINC code: MMs03192900

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccc1)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.975 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.41469	SlogP: 2.37157	Reactive groups: 0

Topological Properties
Globularity: 0.0390634	Sterimol/B1: 2.81747	Sterimol/B2: 2.84302	Sterimol/B3: 4.76286
Sterimol/B4: 6.66067	Sterimol/L: 19.1987

Surface and Volume Properties
Accessible surface: 615.704	Positive charged surface: 434.774	Negative charged surface: 180.93	Volume: 327.75
Hydrophobic surface: 526.94	Hydrophilic surface: 88.764

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: no related molecules available.