MMsINC Database Search


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MMsINC code: MMs02203141

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(Nc1ccncc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C17H26N2O/c1-2-3-4-5-14-6-8-15(9-7-14)17(20)19-16-10-12-18-13-11-16/h10-15H,2-9H2,1H3,(H,18,19,20)/t14-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9038 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -4.75945	SlogP: 4.4068	Reactive groups: 0

Topological Properties
Globularity: 0.0471786	Sterimol/B1: 2.53988	Sterimol/B2: 3.55655	Sterimol/B3: 3.87073
Sterimol/B4: 5.59074	Sterimol/L: 18.88

Surface and Volume Properties
Accessible surface: 564.181	Positive charged surface: 444.614	Negative charged surface: 119.568	Volume: 297.5
Hydrophobic surface: 491.005	Hydrophilic surface: 73.176

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.