MMsINC Database Search


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MMsINC code: MMs02248410

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

OCC(NC(Cc1ccccc1)c1ccccc1)(CO)C

InChI:

InChI=1/C18H23NO2/c1-18(13-20,14-21)19-17(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,17,19-21H,12-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9057 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -2.87688	SlogP: 2.39877	Reactive groups: 0

Topological Properties
Globularity: 0.209525	Sterimol/B1: 2.48113	Sterimol/B2: 4.78339	Sterimol/B3: 4.80554
Sterimol/B4: 5.65891	Sterimol/L: 14.2426

Surface and Volume Properties
Accessible surface: 513.422	Positive charged surface: 351.393	Negative charged surface: 162.029	Volume: 298.125
Hydrophobic surface: 425.814	Hydrophilic surface: 87.608

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02248411
NCID-ZINC01594041