MMsINC Database Search


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MMsINC code: MMs02804463

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

OC1CCN(CC1)C(OCC1c2c(-c3c1cccc3)cccc2)=O

InChI:

InChI=1/C20H21NO3/c22-14-9-11-21(12-10-14)20(23)24-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19,22H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5768 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.33649	SlogP: 3.3922	Reactive groups: 0

Topological Properties
Globularity: 0.0490649	Sterimol/B1: 3.07701	Sterimol/B2: 3.52801	Sterimol/B3: 3.7869
Sterimol/B4: 7.3223	Sterimol/L: 16.3672

Surface and Volume Properties
Accessible surface: 572.367	Positive charged surface: 365.171	Negative charged surface: 197.183	Volume: 318.75
Hydrophobic surface: 488.172	Hydrophilic surface: 84.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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.