MMsINC Database Search


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MMsINC code: MMs03211818

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1315 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.93999	SlogP: 2.9555	Reactive groups: 0

Topological Properties
Globularity: 0.0257124	Sterimol/B1: 2.3986	Sterimol/B2: 3.15941	Sterimol/B3: 3.94314
Sterimol/B4: 5.09273	Sterimol/L: 17.0211

Surface and Volume Properties
Accessible surface: 507.985	Positive charged surface: 376.644	Negative charged surface: 131.342	Volume: 254
Hydrophobic surface: 427.939	Hydrophilic surface: 80.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.