MMsINC Database Search


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MMsINC code: MMs03277754

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCCCC)C(CC)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-3-5-11-15-14(16)13(4-2)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5482 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.35367	SlogP: 3.0965	Reactive groups: 0

Topological Properties
Globularity: 0.0708044	Sterimol/B1: 3.61034	Sterimol/B2: 3.64297	Sterimol/B3: 3.72238
Sterimol/B4: 5.0369	Sterimol/L: 15.7244

Surface and Volume Properties
Accessible surface: 494.631	Positive charged surface: 343.604	Negative charged surface: 151.027	Volume: 245.875
Hydrophobic surface: 416.36	Hydrophilic surface: 78.271

Pharmacophoric Properties
Hydrogen bond donors: 1	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.