MMsINC Database Search


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MMsINC code: MMs02092212

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O=C(Cc1ccccc1)c1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C20H21NO2/c22-19(15-16-9-3-1-4-10-16)17-11-5-6-12-18(17)20(23)21-13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8126 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.31345	SlogP: 3.73807	Reactive groups: 0

Topological Properties
Globularity: 0.131147	Sterimol/B1: 3.54604	Sterimol/B2: 3.65888	Sterimol/B3: 3.99725
Sterimol/B4: 8.43309	Sterimol/L: 13.4034

Surface and Volume Properties
Accessible surface: 558.102	Positive charged surface: 366.843	Negative charged surface: 191.259	Volume: 313.125
Hydrophobic surface: 525.866	Hydrophilic surface: 32.236

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.