MMsINC Database Search


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MMsINC code: MMs02203184

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(Nc1ncc(cc1)C)C1CCC(CC1)CCCC

InChI:

InChI=1/C17H26N2O/c1-3-4-5-14-7-9-15(10-8-14)17(20)19-16-11-6-13(2)12-18-16/h6,11-12,14-15H,3-5,7-10H2,1-2H3,(H,18,19,20)/t14-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1249 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -4.71596	SlogP: 4.32512	Reactive groups: 0

Topological Properties
Globularity: 0.0309555	Sterimol/B1: 2.4417	Sterimol/B2: 2.5639	Sterimol/B3: 3.90064
Sterimol/B4: 5.84	Sterimol/L: 19.5391

Surface and Volume Properties
Accessible surface: 567.895	Positive charged surface: 427.43	Negative charged surface: 140.465	Volume: 295.625
Hydrophobic surface: 494.244	Hydrophilic surface: 73.651

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.