MMsINC Database Search


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MMsINC code: MMs02817437

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NCCC)Cn1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C17H22N2O/c1-2-11-18-17(20)12-19-15-9-5-3-7-13(15)14-8-4-6-10-16(14)19/h3,5,7,9H,2,4,6,8,10-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2611 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.35915	SlogP: 3.31264	Reactive groups: 0

Topological Properties
Globularity: 0.0695499	Sterimol/B1: 2.3204	Sterimol/B2: 4.33781	Sterimol/B3: 5.32336
Sterimol/B4: 6.5904	Sterimol/L: 15.1252

Surface and Volume Properties
Accessible surface: 539.44	Positive charged surface: 387.403	Negative charged surface: 146.642	Volume: 284.375
Hydrophobic surface: 476.74	Hydrophilic surface: 62.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.