MMsINC Database Search


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MMsINC code: MMs03188985

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(NCc1ncccc1)CCCCCCCCC=C

InChI:

InChI=1/C17H26N2O/c1-2-3-4-5-6-7-8-9-13-17(20)19-15-16-12-10-11-14-18-16/h2,10-12,14H,1,3-9,13,15H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1121 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -4.40408	SlogP: 4.271	Reactive groups: 0

Topological Properties
Globularity: 0.0235592	Sterimol/B1: 2.59137	Sterimol/B2: 2.92883	Sterimol/B3: 4.04344
Sterimol/B4: 4.28392	Sterimol/L: 22.7783

Surface and Volume Properties
Accessible surface: 629.031	Positive charged surface: 459.991	Negative charged surface: 169.04	Volume: 307.875
Hydrophobic surface: 510.978	Hydrophilic surface: 118.053

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.