MMsINC Database Search


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MMsINC code: MMs00847288

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NC(CC)C

InChI:

InChI=1/C15H20N2O2/c1-3-11(2)16-15(19)12-6-8-13(9-7-12)17-10-4-5-14(17)18/h6-9,11H,3-5,10H2,1-2H3,(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.376 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.71583	SlogP: 2.3417	Reactive groups: 0

Topological Properties
Globularity: 0.048402	Sterimol/B1: 2.32893	Sterimol/B2: 2.4243	Sterimol/B3: 4.99028
Sterimol/B4: 5.7102	Sterimol/L: 15.8875

Surface and Volume Properties
Accessible surface: 512.516	Positive charged surface: 341.316	Negative charged surface: 171.2	Volume: 265.75
Hydrophobic surface: 402.803	Hydrophilic surface: 109.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.