MMsINC Database Search


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MMsINC code: MMs00590861

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1cc(ccc1)C)NCCc1ccc(cc1)C

InChI:

InChI=1/C17H20N2O/c1-13-6-8-15(9-7-13)10-11-18-17(20)19-16-5-3-4-14(2)12-16/h3-9,12H,10-11H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2767 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.2054	SlogP: 3.66761	Reactive groups: 0

Topological Properties
Globularity: 0.0388726	Sterimol/B1: 2.99353	Sterimol/B2: 3.76745	Sterimol/B3: 4.41437
Sterimol/B4: 4.60085	Sterimol/L: 18.9443

Surface and Volume Properties
Accessible surface: 564.178	Positive charged surface: 356.973	Negative charged surface: 207.205	Volume: 283.625
Hydrophobic surface: 500.596	Hydrophilic surface: 63.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.