MMsINC Database Search


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MMsINC code: MMs00651597

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(N1CCCc2c1cccc2)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H19NO/c23-21(22-14-6-11-17-8-2-4-13-20(17)22)15-18-10-5-9-16-7-1-3-12-19(16)18/h1-5,7-10,12-13H,6,11,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.419 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.57387	SlogP: 4.36164	Reactive groups: 0

Topological Properties
Globularity: 0.143209	Sterimol/B1: 3.02835	Sterimol/B2: 3.5453	Sterimol/B3: 5.9923
Sterimol/B4: 6.05568	Sterimol/L: 14.8696

Surface and Volume Properties
Accessible surface: 545.507	Positive charged surface: 324.097	Negative charged surface: 212.568	Volume: 305.25
Hydrophobic surface: 534.011	Hydrophilic surface: 11.496

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.