MMsINC Database Search


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MMsINC code: MMs00073398

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N(C)C)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C16H18N2O/c1-18(2)16(19)15-11-7-3-5-9-13(11)17-14-10-6-4-8-12(14)15/h3,5,7,9H,4,6,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.738 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.10237	SlogP: 2.81534	Reactive groups: 0

Topological Properties
Globularity: 0.136345	Sterimol/B1: 2.18066	Sterimol/B2: 3.55551	Sterimol/B3: 3.82324
Sterimol/B4: 9.46159	Sterimol/L: 12.2777

Surface and Volume Properties
Accessible surface: 473.34	Positive charged surface: 338.269	Negative charged surface: 132.304	Volume: 257.25
Hydrophobic surface: 433.833	Hydrophilic surface: 39.507

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.