MMsINC Database Search


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MMsINC code: MMs00106792

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O1C(CN(CC1C)C(=O)CC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H25NO2/c1-16-14-22(15-17(2)24-16)21(23)13-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16-17,20H,13-15H2,1-2H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2257 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -3.95677	SlogP: 3.8444	Reactive groups: 0

Topological Properties
Globularity: 0.185802	Sterimol/B1: 2.20518	Sterimol/B2: 5.49838	Sterimol/B3: 5.91198
Sterimol/B4: 6.37305	Sterimol/L: 13.1813

Surface and Volume Properties
Accessible surface: 592.248	Positive charged surface: 388.33	Negative charged surface: 203.918	Volume: 335.625
Hydrophobic surface: 525.492	Hydrophilic surface: 66.756

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

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.