MMsINC Database Search


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MMsINC code: MMs02625786

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1c2CCCCc2nc2c1cccc2)CCC

InChI:

InChI=1/C17H20N2O/c1-2-7-16(20)19-17-12-8-3-5-10-14(12)18-15-11-6-4-9-13(15)17/h3,5,8,10H,2,4,6-7,9,11H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.762 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.98867	SlogP: 3.85214	Reactive groups: 0

Topological Properties
Globularity: 0.0712096	Sterimol/B1: 2.6525	Sterimol/B2: 3.48462	Sterimol/B3: 4.82792
Sterimol/B4: 7.49894	Sterimol/L: 13.5991

Surface and Volume Properties
Accessible surface: 516.046	Positive charged surface: 358.481	Negative charged surface: 153.882	Volume: 275.875
Hydrophobic surface: 443.54	Hydrophilic surface: 72.506

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.