MMsINC Database Search


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MMsINC code: MMs00272508

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C1CC(Cc2nc3c(cccc3)c(NCC)c12)(C)C

InChI:

InChI=1/C17H20N2O/c1-4-18-16-11-7-5-6-8-12(11)19-13-9-17(2,3)10-14(20)15(13)16/h5-8H,4,9-10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.879 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.85292	SlogP: 3.82167	Reactive groups: 0

Topological Properties
Globularity: 0.0879683	Sterimol/B1: 2.03611	Sterimol/B2: 3.4143	Sterimol/B3: 3.70568
Sterimol/B4: 9.2898	Sterimol/L: 13.2642

Surface and Volume Properties
Accessible surface: 494.235	Positive charged surface: 326.75	Negative charged surface: 162.642	Volume: 274.75
Hydrophobic surface: 378.409	Hydrophilic surface: 115.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.