MMsINC Database Search


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MMsINC code: MMs00281630

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCCC)c1ccc(cc1)C

InChI:

InChI=1/C15H20N2O2/c1-3-8-16-15(19)12-9-14(18)17(10-12)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3,(H,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9948 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.44369	SlogP: 1.87412	Reactive groups: 0

Topological Properties
Globularity: 0.0191946	Sterimol/B1: 2.56812	Sterimol/B2: 3.41152	Sterimol/B3: 3.65932
Sterimol/B4: 4.85669	Sterimol/L: 18.3366

Surface and Volume Properties
Accessible surface: 524.428	Positive charged surface: 352.774	Negative charged surface: 171.654	Volume: 266.25
Hydrophobic surface: 423.055	Hydrophilic surface: 101.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.