MMsINC Database Search


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MMsINC code: MMs02678160

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(N(CC)CC)C(Cc1ccccc1)C

InChI:

InChI=1/C14H21NO/c1-4-15(5-2)14(16)12(3)11-13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0091 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.2246	SlogP: 2.73357	Reactive groups: 0

Topological Properties
Globularity: 0.105255	Sterimol/B1: 3.12589	Sterimol/B2: 3.72472	Sterimol/B3: 3.80443
Sterimol/B4: 4.50551	Sterimol/L: 14.3245

Surface and Volume Properties
Accessible surface: 465.314	Positive charged surface: 299.062	Negative charged surface: 166.253	Volume: 246.125
Hydrophobic surface: 384.21	Hydrophilic surface: 81.104

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.