MMsINC Database Search


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MMsINC code: MMs00120221

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O1CCN(CC1)C(=O)C1C2c3c(C(C1)c1c2cccc1)cccc3

InChI:

InChI=1/C21H21NO2/c23-21(22-9-11-24-12-10-22)19-13-18-14-5-1-3-7-16(14)20(19)17-8-4-2-6-15(17)18/h1-8,18-20H,9-13H2/t18-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.786 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -3.87296	SlogP: 3.1425	Reactive groups: 0

Topological Properties
Globularity: 0.225214	Sterimol/B1: 2.61173	Sterimol/B2: 3.13345	Sterimol/B3: 5.23639
Sterimol/B4: 7.75682	Sterimol/L: 13.9797

Surface and Volume Properties
Accessible surface: 539.722	Positive charged surface: 377.763	Negative charged surface: 161.959	Volume: 312.75
Hydrophobic surface: 509.288	Hydrophilic surface: 30.434

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.