MMsINC Database Search


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MMsINC code: MMs00171825

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCn2c3c(nc12)cccc3

InChI:

InChI=1/C18H17N3O2/c1-2-23-14-9-7-13(8-10-14)17(22)21-12-11-20-16-6-4-3-5-15(16)19-18(20)21/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.701 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.69076	SlogP: 3.3618	Reactive groups: 0

Topological Properties
Globularity: 0.00798483	Sterimol/B1: 2.42364	Sterimol/B2: 2.62859	Sterimol/B3: 3.13442
Sterimol/B4: 5.61209	Sterimol/L: 18.7268

Surface and Volume Properties
Accessible surface: 562.11	Positive charged surface: 357.934	Negative charged surface: 204.176	Volume: 292.25
Hydrophobic surface: 461.269	Hydrophilic surface: 100.841

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.