MMsINC Database Search


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MMsINC code: MMs02296352

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1CCN(CC1)CC#CCNc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H18N2O3/c18-15(19)13-3-5-14(6-4-13)16-7-1-2-8-17-9-11-20-12-10-17/h3-6,16H,7-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4076 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.26835	SlogP: 1.13231	Reactive groups: 0

Topological Properties
Globularity: 0.0520886	Sterimol/B1: 2.40242	Sterimol/B2: 2.97382	Sterimol/B3: 4.95074
Sterimol/B4: 5.147	Sterimol/L: 18.2643

Surface and Volume Properties
Accessible surface: 543.374	Positive charged surface: 386.279	Negative charged surface: 157.095	Volume: 270.375
Hydrophobic surface: 371.509	Hydrophilic surface: 171.865

Pharmacophoric Properties
Hydrogen bond donors: 3	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.