MMsINC Database Search


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MMsINC code: MMs03346182

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N1CCC(CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO/c20-18(17-9-5-2-6-10-17)19-13-11-16(12-14-19)15-7-3-1-4-8-15/h1-10,16H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4623 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.68133	SlogP: 3.7064	Reactive groups: 0

Topological Properties
Globularity: 0.123802	Sterimol/B1: 2.3851	Sterimol/B2: 3.61301	Sterimol/B3: 4.17819
Sterimol/B4: 5.78797	Sterimol/L: 15.3757

Surface and Volume Properties
Accessible surface: 512.609	Positive charged surface: 317.707	Negative charged surface: 194.902	Volume: 275.5
Hydrophobic surface: 480.581	Hydrophilic surface: 32.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.