MMsINC Database Search


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MMsINC code: MMs01621529

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(C(=O)NCCc1ccccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO2/c1-14-7-6-10-17(13-14)21-15(2)18(20)19-12-11-16-8-4-3-5-9-16/h3-10,13,15H,11-12H2,1-2H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0358 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.23833	SlogP: 3.12119	Reactive groups: 0

Topological Properties
Globularity: 0.0455643	Sterimol/B1: 2.45191	Sterimol/B2: 3.039	Sterimol/B3: 4.03982
Sterimol/B4: 5.88028	Sterimol/L: 18.9372

Surface and Volume Properties
Accessible surface: 578.939	Positive charged surface: 352.007	Negative charged surface: 226.933	Volume: 300.25
Hydrophobic surface: 509.825	Hydrophilic surface: 69.114

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.