MMsINC Database Search


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MMsINC code: MMs01427559

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O=C(c1ccc(cc1)C(=O)N1CCCCC1C)c1ccccc1

InChI:

InChI=1/C20H21NO2/c1-15-7-5-6-14-21(15)20(23)18-12-10-17(11-13-18)19(22)16-8-3-2-4-9-16/h2-4,8-13,15H,5-7,14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.211 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.57919	SlogP: 3.9322	Reactive groups: 0

Topological Properties
Globularity: 0.0321405	Sterimol/B1: 1.969	Sterimol/B2: 2.7253	Sterimol/B3: 3.53364
Sterimol/B4: 6.71425	Sterimol/L: 17.0012

Surface and Volume Properties
Accessible surface: 554.938	Positive charged surface: 346.08	Negative charged surface: 208.858	Volume: 307.75
Hydrophobic surface: 481.884	Hydrophilic surface: 73.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.