MMsINC Database Search


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MMsINC code: MMs00786091

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCCn1c2c(cccc2)c(C(=O)C)c1C)c1ccccc1

InChI:

InChI=1/C20H21NO2/c1-15-20(16(2)22)18-11-6-7-12-19(18)21(15)13-8-14-23-17-9-4-3-5-10-17/h3-7,9-12H,8,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5256 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.24094	SlogP: 4.88782	Reactive groups: 0

Topological Properties
Globularity: 0.0730282	Sterimol/B1: 2.36519	Sterimol/B2: 2.41858	Sterimol/B3: 5.15957
Sterimol/B4: 8.38638	Sterimol/L: 16.9778

Surface and Volume Properties
Accessible surface: 592.34	Positive charged surface: 340.231	Negative charged surface: 247.643	Volume: 318.5
Hydrophobic surface: 547.109	Hydrophilic surface: 45.231

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: no related molecules available.