MMsINC Database Search


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MMsINC code: MMs00503982

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N1CCN(CC1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H18N2O/c1-17-8-10-18(11-9-17)16(19)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0139 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.34963	SlogP: 2.2274	Reactive groups: 0

Topological Properties
Globularity: 0.0830365	Sterimol/B1: 2.42637	Sterimol/B2: 2.85039	Sterimol/B3: 4.61829
Sterimol/B4: 5.92721	Sterimol/L: 14.9327

Surface and Volume Properties
Accessible surface: 485.697	Positive charged surface: 338.123	Negative charged surface: 136.291	Volume: 258.25
Hydrophobic surface: 449.604	Hydrophilic surface: 36.093

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

MMs00503983
CHEMBLOCK-ZINC00286094