MMsINC Database Search


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MMsINC code: MMs00701199

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

Oc1ccccc1NC(=O)C(CCCC)CC

InChI:

InChI=1/C14H21NO2/c1-3-5-8-11(4-2)14(17)15-12-9-6-7-10-13(12)16/h6-7,9-11,16H,3-5,8H2,1-2H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3209 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.6968	SlogP: 3.5471	Reactive groups: 0

Topological Properties
Globularity: 0.0827675	Sterimol/B1: 2.7073	Sterimol/B2: 3.7122	Sterimol/B3: 4.45645
Sterimol/B4: 4.61203	Sterimol/L: 15.8738

Surface and Volume Properties
Accessible surface: 496.348	Positive charged surface: 335.649	Negative charged surface: 160.698	Volume: 251.5
Hydrophobic surface: 382.833	Hydrophilic surface: 113.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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.