MMsINC Database Search


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MMsINC code: MMs00838600

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N1CCN(CC1)CCC

InChI:

InChI=1/C18H23N3O3/c1-2-7-20-8-10-21(11-9-20)16(22)12-14-13-5-3-4-6-15(13)19-17(14)18(23)24/h3-6,19H,2,7-12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8877 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.47442	SlogP: 1.96277	Reactive groups: 0

Topological Properties
Globularity: 0.0655119	Sterimol/B1: 2.41366	Sterimol/B2: 4.79717	Sterimol/B3: 4.81046
Sterimol/B4: 6.83458	Sterimol/L: 17.2348

Surface and Volume Properties
Accessible surface: 587.809	Positive charged surface: 413.472	Negative charged surface: 170.864	Volume: 319.625
Hydrophobic surface: 430.24	Hydrophilic surface: 157.569

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.