MMsINC Database Search


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MMsINC code: MMs03875647

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

OC(=O)c1ccc(N2CCN(CC2)CC=C)cc1

InChI:

InChI=1/C14H18N2O2/c1-2-7-15-8-10-16(11-9-15)13-5-3-12(4-6-13)14(17)18/h2-6H,1,7-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.504 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -1.82465	SlogP: 1.6928	Reactive groups: 0

Topological Properties
Globularity: 0.0502794	Sterimol/B1: 2.17886	Sterimol/B2: 3.62757	Sterimol/B3: 3.85432
Sterimol/B4: 4.69861	Sterimol/L: 16.4058

Surface and Volume Properties
Accessible surface: 486.547	Positive charged surface: 325.695	Negative charged surface: 160.852	Volume: 246.75
Hydrophobic surface: 315.348	Hydrophilic surface: 171.199

Pharmacophoric Properties
Hydrogen bond donors: 2	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.