MMsINC Database Search


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MMsINC code: MMs02674607

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1c(cccc1C)C)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9413 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.5785	SlogP: 3.66761	Reactive groups: 0

Topological Properties
Globularity: 0.0511557	Sterimol/B1: 2.15967	Sterimol/B2: 3.20275	Sterimol/B3: 3.33209
Sterimol/B4: 7.31316	Sterimol/L: 16.9031

Surface and Volume Properties
Accessible surface: 544.413	Positive charged surface: 336.459	Negative charged surface: 207.954	Volume: 283.625
Hydrophobic surface: 494.407	Hydrophilic surface: 50.006

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.