MMsINC Database Search


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MMsINC code: MMs00702562

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)CCCC

InChI:

InChI=1/C14H21NO2/c1-3-4-5-14(16)15-11-10-12-6-8-13(17-2)9-7-12/h6-9H,3-5,10-11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2679 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.88243	SlogP: 2.54407	Reactive groups: 0

Topological Properties
Globularity: 0.0385922	Sterimol/B1: 2.80864	Sterimol/B2: 2.83588	Sterimol/B3: 3.9842
Sterimol/B4: 4.61955	Sterimol/L: 19.1046

Surface and Volume Properties
Accessible surface: 527.137	Positive charged surface: 392.338	Negative charged surface: 134.799	Volume: 256
Hydrophobic surface: 444.325	Hydrophilic surface: 82.812

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.