MMsINC Database Search


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MMsINC code: MMs00745033

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(C(=O)NCCCc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-15(21-17-12-6-3-7-13-17)18(20)19-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13,15H,8,11,14H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6983 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.96618	SlogP: 3.20287	Reactive groups: 0

Topological Properties
Globularity: 0.0506909	Sterimol/B1: 2.0506	Sterimol/B2: 3.98804	Sterimol/B3: 4.23634
Sterimol/B4: 5.63319	Sterimol/L: 19.0372

Surface and Volume Properties
Accessible surface: 588.313	Positive charged surface: 358.094	Negative charged surface: 230.219	Volume: 296.125
Hydrophobic surface: 518.405	Hydrophilic surface: 69.908

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.