MMsINC Database Search


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MMsINC code: MMs02797930

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(CC)c1ccccc1Nc1ncccc1C(=O)N1CCCCC1

InChI:

InChI=1/C19H23N3O2/c1-2-24-17-11-5-4-10-16(17)21-18-15(9-8-12-20-18)19(23)22-13-6-3-7-14-22/h4-5,8-12H,2-3,6-7,13-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1277 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.2302	SlogP: 3.85	Reactive groups: 0

Topological Properties
Globularity: 0.0823095	Sterimol/B1: 2.3921	Sterimol/B2: 3.78805	Sterimol/B3: 4.02308
Sterimol/B4: 10.4056	Sterimol/L: 14.6049

Surface and Volume Properties
Accessible surface: 591.237	Positive charged surface: 428.368	Negative charged surface: 162.869	Volume: 326.125
Hydrophobic surface: 527.609	Hydrophilic surface: 63.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.