MMsINC Database Search


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MMsINC code: MMs00718768

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CCCNC(=O)c1ccc(cc1)-c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2854 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.62901	SlogP: 3.51	Reactive groups: 0

Topological Properties
Globularity: 0.00655243	Sterimol/B1: 2.37592	Sterimol/B2: 2.37622	Sterimol/B3: 3.05031
Sterimol/B4: 6.14169	Sterimol/L: 21.0129

Surface and Volume Properties
Accessible surface: 591.885	Positive charged surface: 368.523	Negative charged surface: 211.704	Volume: 299.25
Hydrophobic surface: 517.792	Hydrophilic surface: 74.093

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.