MMsINC Database Search


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MMsINC code: MMs03316052

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)C(CCC)C

InChI:

InChI=1/C15H20N2O/c1-5-6-10(2)15(18)17-9-16-13-7-11(3)12(4)8-14(13)17/h7-10H,5-6H2,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2752 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -4.47508	SlogP: 3.72954	Reactive groups: 0

Topological Properties
Globularity: 0.0484936	Sterimol/B1: 2.43563	Sterimol/B2: 3.30252	Sterimol/B3: 4.58295
Sterimol/B4: 5.50134	Sterimol/L: 15.8559

Surface and Volume Properties
Accessible surface: 496.119	Positive charged surface: 324.131	Negative charged surface: 171.989	Volume: 258.125
Hydrophobic surface: 404.386	Hydrophilic surface: 91.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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.