MMsINC Database Search


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MMsINC code: MMs02377879

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1C)c1ncccc1

InChI:

InChI=1/C17H19N3O/c1-14-6-2-3-8-16(14)19-10-12-20(13-11-19)17(21)15-7-4-5-9-18-15/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.523 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -2.35086	SlogP: 2.35242	Reactive groups: 0

Topological Properties
Globularity: 0.135857	Sterimol/B1: 2.14421	Sterimol/B2: 4.12891	Sterimol/B3: 4.1724
Sterimol/B4: 6.46096	Sterimol/L: 15.4392

Surface and Volume Properties
Accessible surface: 517.938	Positive charged surface: 352.413	Negative charged surface: 165.525	Volume: 284.25
Hydrophobic surface: 466.383	Hydrophilic surface: 51.555

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.