MMsINC Database Search


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MMsINC code: MMs00847060

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

OC(=O)C(NCc1cc(ccc1)C)C(CC)C

InChI:

InChI=1/C14H21NO2/c1-4-11(3)13(14(16)17)15-9-12-7-5-6-10(2)8-12/h5-8,11,13,15H,4,9H2,1-3H3,(H,16,17)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6087 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.84111	SlogP: 2.85032	Reactive groups: 0

Topological Properties
Globularity: 0.104985	Sterimol/B1: 2.50694	Sterimol/B2: 3.36256	Sterimol/B3: 3.58416
Sterimol/B4: 7.57962	Sterimol/L: 12.86

Surface and Volume Properties
Accessible surface: 498.088	Positive charged surface: 317.15	Negative charged surface: 180.939	Volume: 250.625
Hydrophobic surface: 370.503	Hydrophilic surface: 127.585

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.