MMsINC Database Search


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MMsINC code: MMs02672344

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)N1CCCCC1

InChI:

InChI=1/C15H22N2O/c1-12(2)13-6-8-14(9-7-13)16-15(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0134 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -3.58071	SlogP: 3.8278	Reactive groups: 0

Topological Properties
Globularity: 0.0467635	Sterimol/B1: 2.26925	Sterimol/B2: 3.54201	Sterimol/B3: 4.4225
Sterimol/B4: 4.90841	Sterimol/L: 15.8297

Surface and Volume Properties
Accessible surface: 506.231	Positive charged surface: 370.293	Negative charged surface: 135.939	Volume: 264
Hydrophobic surface: 432.944	Hydrophilic surface: 73.287

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.