MMsINC Database Search


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MMsINC code: MMs00918099

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(C)C(=O)c2c3c1ccc(N1CCCCC1)c3ccc2

InChI:

InChI=1/C18H18N2O2/c1-19-17(21)13-7-5-6-12-15(20-10-3-2-4-11-20)9-8-14(16(12)13)18(19)22/h5-9H,2-4,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2801 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.49417	SlogP: 3.0559	Reactive groups: 0

Topological Properties
Globularity: 0.0624532	Sterimol/B1: 3.62025	Sterimol/B2: 3.62422	Sterimol/B3: 3.63438
Sterimol/B4: 6.46314	Sterimol/L: 15.2845

Surface and Volume Properties
Accessible surface: 499.89	Positive charged surface: 347.268	Negative charged surface: 143.24	Volume: 286.5
Hydrophobic surface: 422.963	Hydrophilic surface: 76.927

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.