MMsINC Database Search


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MMsINC code: MMs00891496

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

OC=1c2c(N(CCCCC)C(=O)C=1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H23NO2/c1-2-3-9-14-22-19-13-8-7-12-17(19)20(23)18(21(22)24)15-16-10-5-4-6-11-16/h4-8,10-13,23H,2-3,9,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4307 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.18166	SlogP: 4.73517	Reactive groups: 0

Topological Properties
Globularity: 0.0796677	Sterimol/B1: 3.56549	Sterimol/B2: 3.62382	Sterimol/B3: 3.73727
Sterimol/B4: 8.83643	Sterimol/L: 16.6

Surface and Volume Properties
Accessible surface: 585.488	Positive charged surface: 384.518	Negative charged surface: 200.97	Volume: 330.375
Hydrophobic surface: 521.566	Hydrophilic surface: 63.922

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.