MMsINC Database Search


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MMsINC code: MMs00278204

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCCCCC)c1cc(C)c(cc1)C

InChI:

InChI=1/C14H21NO/c1-4-5-6-9-15-14(16)13-8-7-11(2)12(3)10-13/h7-8,10H,4-6,9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7999 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -4.03827	SlogP: 3.22344	Reactive groups: 0

Topological Properties
Globularity: 0.0149025	Sterimol/B1: 2.37688	Sterimol/B2: 2.51206	Sterimol/B3: 4.03781
Sterimol/B4: 4.05621	Sterimol/L: 17.0021

Surface and Volume Properties
Accessible surface: 503.692	Positive charged surface: 340.279	Negative charged surface: 163.413	Volume: 245.5
Hydrophobic surface: 437.545	Hydrophilic surface: 66.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.