MMsINC Database Search


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MMsINC code: MMs02113614

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(C(=O)c1cccnc1N1CCN(CC1)c1ccccc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.672 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.27215	SlogP: 2.9734	Reactive groups: 0

Topological Properties
Globularity: 0.0898971	Sterimol/B1: 2.56203	Sterimol/B2: 2.71452	Sterimol/B3: 4.48713
Sterimol/B4: 9.43037	Sterimol/L: 16.0471

Surface and Volume Properties
Accessible surface: 606.128	Positive charged surface: 430.593	Negative charged surface: 175.535	Volume: 328.75
Hydrophobic surface: 519.418	Hydrophilic surface: 86.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.