MMsINC Database Search


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MMsINC code: MMs03317176

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C14H21NO2/c1-4-11(2)14(16)15-10-9-12-5-7-13(17-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8029 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.56898	SlogP: 2.39997	Reactive groups: 0

Topological Properties
Globularity: 0.0499248	Sterimol/B1: 2.70555	Sterimol/B2: 3.68925	Sterimol/B3: 3.8682
Sterimol/B4: 3.96147	Sterimol/L: 17.8152

Surface and Volume Properties
Accessible surface: 509.85	Positive charged surface: 365.183	Negative charged surface: 144.667	Volume: 254.125
Hydrophobic surface: 419.63	Hydrophilic surface: 90.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.