MMsINC Database Search


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MMsINC code: MMs02632513

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O1N(C1c1ccc(N(C)C)cc1)C1CCC(O)CC1

InChI:

InChI=1/C15H22N2O2/c1-16(2)12-5-3-11(4-6-12)15-17(19-15)13-7-9-14(18)10-8-13/h3-6,13-15,18H,7-10H2,1-2H3/t13-,14+,15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7106 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.98431	SlogP: 2.3974	Reactive groups: 1

Topological Properties
Globularity: 0.17868	Sterimol/B1: 2.36302	Sterimol/B2: 3.85261	Sterimol/B3: 4.86381
Sterimol/B4: 5.83476	Sterimol/L: 12.8437

Surface and Volume Properties
Accessible surface: 486.345	Positive charged surface: 375.84	Negative charged surface: 110.504	Volume: 265
Hydrophobic surface: 423.109	Hydrophilic surface: 63.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.