MMsINC Database Search


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MMsINC code: MMs00138284

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

Oc1c(C)c(ccc1C(CC(=O)N1CCCC1)c1ccccc1)C

InChI:

InChI=1/C21H25NO2/c1-15-10-11-18(21(24)16(15)2)19(17-8-4-3-5-9-17)14-20(23)22-12-6-7-13-22/h3-5,8-11,19,24H,6-7,12-14H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1384 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -3.83569	SlogP: 4.15344	Reactive groups: 0

Topological Properties
Globularity: 0.156692	Sterimol/B1: 2.9545	Sterimol/B2: 3.14228	Sterimol/B3: 5.41609
Sterimol/B4: 8.49653	Sterimol/L: 15.4165

Surface and Volume Properties
Accessible surface: 603.18	Positive charged surface: 410.811	Negative charged surface: 192.369	Volume: 333.5
Hydrophobic surface: 550.178	Hydrophilic surface: 53.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.