MMsINC Database Search


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MMsINC code: MMs02673087

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)NCCc1ccccc1

InChI:

InChI=1/C17H20N2O/c1-13-8-9-16(14(2)12-13)19-17(20)18-11-10-15-6-4-3-5-7-15/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)=45.938 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.89195	SlogP: 3.66761	Reactive groups: 0

Topological Properties
Globularity: 0.0412606	Sterimol/B1: 2.6869	Sterimol/B2: 3.49866	Sterimol/B3: 4.00506
Sterimol/B4: 6.08527	Sterimol/L: 18.0884

Surface and Volume Properties
Accessible surface: 559.23	Positive charged surface: 350.351	Negative charged surface: 208.879	Volume: 284.5
Hydrophobic surface: 502.699	Hydrophilic surface: 56.531

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.