MMsINC Database Search


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MMsINC code: MMs00509648

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

OC1(C2C(N(CC1)C(=O)c1ccccc1)CCCC2)c1ccccc1

InChI:

InChI=1/C22H25NO2/c24-21(17-9-3-1-4-10-17)23-16-15-22(25,18-11-5-2-6-12-18)19-13-7-8-14-20(19)23/h1-6,9-12,19-20,25H,7-8,13-16H2/t19-,20+,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.1 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -4.68669	SlogP: 4.2906	Reactive groups: 0

Topological Properties
Globularity: 0.190504	Sterimol/B1: 2.64865	Sterimol/B2: 3.62756	Sterimol/B3: 4.81044
Sterimol/B4: 7.41873	Sterimol/L: 15.0958

Surface and Volume Properties
Accessible surface: 551.781	Positive charged surface: 358.806	Negative charged surface: 192.974	Volume: 335
Hydrophobic surface: 507.532	Hydrophilic surface: 44.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.