MMsINC Database Search


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MMsINC code: MMs00847140

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1c2c(nc1N1CCC(CC1)C(OCC)=O)cccc2

InChI:

InChI=1/C15H18N2O3/c1-2-19-14(18)11-7-9-17(10-8-11)15-16-12-5-3-4-6-13(12)20-15/h3-6,11H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8413 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.58828	SlogP: 2.6073	Reactive groups: 0

Topological Properties
Globularity: 0.0260155	Sterimol/B1: 2.56814	Sterimol/B2: 2.99452	Sterimol/B3: 3.61933
Sterimol/B4: 5.18817	Sterimol/L: 18.0964

Surface and Volume Properties
Accessible surface: 526.018	Positive charged surface: 373.932	Negative charged surface: 152.086	Volume: 266.625
Hydrophobic surface: 423.427	Hydrophilic surface: 102.591

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.