MMsINC Database Search


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MMsINC code: MMs00432006

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CC(O)CNCc1ccccc1)c1ccccc1CC=C

InChI:

InChI=1/C19H23NO2/c1-2-8-17-11-6-7-12-19(17)22-15-18(21)14-20-13-16-9-4-3-5-10-16/h2-7,9-12,18,20-21H,1,8,13-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3236 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.92572	SlogP: 3.21097	Reactive groups: 0

Topological Properties
Globularity: 0.0456095	Sterimol/B1: 2.14728	Sterimol/B2: 3.18488	Sterimol/B3: 4.10366
Sterimol/B4: 8.46763	Sterimol/L: 18.2061

Surface and Volume Properties
Accessible surface: 615.025	Positive charged surface: 393.02	Negative charged surface: 222.005	Volume: 317.375
Hydrophobic surface: 502.788	Hydrophilic surface: 112.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00432007
ASINEX-ZINC05002628