MMsINC Database Search


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MMsINC code: MMs00703986

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(CCC)C)CCc1ccccc1

InChI:

InChI=1/C14H21NO/c1-3-7-12(2)15-14(16)11-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5995 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.84581	SlogP: 2.92397	Reactive groups: 0

Topological Properties
Globularity: 0.0520112	Sterimol/B1: 2.51535	Sterimol/B2: 2.58395	Sterimol/B3: 3.79835
Sterimol/B4: 6.68087	Sterimol/L: 15.6087

Surface and Volume Properties
Accessible surface: 501.933	Positive charged surface: 337.668	Negative charged surface: 164.265	Volume: 246
Hydrophobic surface: 422.061	Hydrophilic surface: 79.872

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.