MMsINC Database Search


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MMsINC code: MMs02249772

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C(=O)C1CC(Nc2c1cccc2)c1ccccc1)CC

InChI:

InChI=1/C18H19NO2/c1-2-21-18(20)15-12-17(13-8-4-3-5-9-13)19-16-11-7-6-10-14(15)16/h3-11,15,17,19H,2,12H2,1H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.553 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.94482	SlogP: 3.9857	Reactive groups: 0

Topological Properties
Globularity: 0.234745	Sterimol/B1: 2.67593	Sterimol/B2: 3.6567	Sterimol/B3: 5.04795
Sterimol/B4: 7.56729	Sterimol/L: 13.8157

Surface and Volume Properties
Accessible surface: 516.037	Positive charged surface: 330.143	Negative charged surface: 185.894	Volume: 282.875
Hydrophobic surface: 439.335	Hydrophilic surface: 76.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.