MMsINC Database Search


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MMsINC code: MMs01815465

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O1CCOC1CN(CC(=O)N1CCc2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C18H23N3O3/c1-20(12-18-23-8-9-24-18)11-17(22)21-7-6-16-14(10-21)13-4-2-3-5-15(13)19-16/h2-5,18-19H,6-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.698 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.26445	SlogP: 1.62367	Reactive groups: 0

Topological Properties
Globularity: 0.0730775	Sterimol/B1: 2.13035	Sterimol/B2: 4.50561	Sterimol/B3: 4.85163
Sterimol/B4: 5.55096	Sterimol/L: 17.9345

Surface and Volume Properties
Accessible surface: 586.168	Positive charged surface: 453.729	Negative charged surface: 127.284	Volume: 318.375
Hydrophobic surface: 504.692	Hydrophilic surface: 81.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.