MMsINC Database Search


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MMsINC code: MMs00286862

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

O=C(N1CCc2c1cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H17NO/c23-21(22-15-14-18-8-4-5-9-20(18)22)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.893 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.85913	SlogP: 4.55647	Reactive groups: 0

Topological Properties
Globularity: 0.00476688	Sterimol/B1: 2.34313	Sterimol/B2: 2.56697	Sterimol/B3: 3.67045
Sterimol/B4: 4.90633	Sterimol/L: 18.4919

Surface and Volume Properties
Accessible surface: 546.048	Positive charged surface: 291.087	Negative charged surface: 243.89	Volume: 301.625
Hydrophobic surface: 515.503	Hydrophilic surface: 30.545

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.