MMsINC Database Search


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MMsINC code: MMs02356858

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)Cc1nc(ccc1)CCCCC)CC

InChI:

InChI=1/C14H21NO2/c1-3-5-6-8-12-9-7-10-13(15-12)11-14(16)17-4-2/h7,9-10H,3-6,8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.555 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.11089	SlogP: 2.91984	Reactive groups: 1

Topological Properties
Globularity: 0.0605261	Sterimol/B1: 2.52197	Sterimol/B2: 3.28742	Sterimol/B3: 3.51553
Sterimol/B4: 8.78185	Sterimol/L: 15.5479

Surface and Volume Properties
Accessible surface: 534.305	Positive charged surface: 393.742	Negative charged surface: 140.563	Volume: 255.25
Hydrophobic surface: 453.699	Hydrophilic surface: 80.606

Pharmacophoric Properties
Hydrogen bond donors: 0	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.