MMsINC Database Search


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MMsINC code: MMs03845701

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

OC(=O)C1N(CCCC1)C(CCCC)c1ncc(cc1)C

InChI:

InChI=1/C17H26N2O2/c1-3-4-7-15(14-10-9-13(2)12-18-14)19-11-6-5-8-16(19)17(20)21/h9-10,12,15-16H,3-8,11H2,1-2H3,(H,20,21)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9566 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.62099	SlogP: 3.65592	Reactive groups: 0

Topological Properties
Globularity: 0.24201	Sterimol/B1: 2.82513	Sterimol/B2: 4.13064	Sterimol/B3: 5.36493
Sterimol/B4: 7.70128	Sterimol/L: 14.5502

Surface and Volume Properties
Accessible surface: 547.461	Positive charged surface: 403.128	Negative charged surface: 144.333	Volume: 301.5
Hydrophobic surface: 451.086	Hydrophilic surface: 96.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.