MMsINC Database Search


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MMsINC code: MMs00621979

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)CCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7046 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.8079	SlogP: 3.60067	Reactive groups: 0

Topological Properties
Globularity: 0.0314035	Sterimol/B1: 2.70025	Sterimol/B2: 2.8444	Sterimol/B3: 4.31032
Sterimol/B4: 4.97223	Sterimol/L: 20.5315

Surface and Volume Properties
Accessible surface: 594.175	Positive charged surface: 399.006	Negative charged surface: 195.169	Volume: 296.125
Hydrophobic surface: 531.561	Hydrophilic surface: 62.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.