MMsINC Database Search


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MMsINC code: MMs00406111

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

o1c2c(cc1C(=O)N1CCC(CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H21NO2/c23-21(20-15-18-8-4-5-9-19(18)24-20)22-12-10-17(11-13-22)14-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9678 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.7948	SlogP: 4.52767	Reactive groups: 0

Topological Properties
Globularity: 0.0425999	Sterimol/B1: 2.48588	Sterimol/B2: 2.86235	Sterimol/B3: 3.95631
Sterimol/B4: 8.26506	Sterimol/L: 16.5285

Surface and Volume Properties
Accessible surface: 585.512	Positive charged surface: 367.232	Negative charged surface: 212.037	Volume: 323.25
Hydrophobic surface: 549.784	Hydrophilic surface: 35.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.