MMsINC Database Search


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MMsINC code: MMs01792714

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=C1NC(=O)CC1c1c2c(n(c1)CCCC)cccc2

InChI:

InChI=1/C16H18N2O2/c1-2-3-8-18-10-13(11-6-4-5-7-14(11)18)12-9-15(19)17-16(12)20/h4-7,10,12H,2-3,8-9H2,1H3,(H,17,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7927 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.11322	SlogP: 2.8379	Reactive groups: 0

Topological Properties
Globularity: 0.101296	Sterimol/B1: 3.38695	Sterimol/B2: 3.54032	Sterimol/B3: 4.08789
Sterimol/B4: 7.79929	Sterimol/L: 13.5816

Surface and Volume Properties
Accessible surface: 509.576	Positive charged surface: 314.675	Negative charged surface: 190.855	Volume: 269
Hydrophobic surface: 355.695	Hydrophilic surface: 153.881

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.