MMsINC Database Search


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MMsINC code: MMs00473632

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O=C(NC1CCCCCC1)C1NCc2c(C1)cccc2

InChI:

InChI=1/C17H24N2O/c20-17(19-15-9-3-1-2-4-10-15)16-11-13-7-5-6-8-14(13)12-18-16/h5-8,15-16,18H,1-4,9-12H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9928 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -3.46818	SlogP: 2.80627	Reactive groups: 0

Topological Properties
Globularity: 0.0377017	Sterimol/B1: 2.4807	Sterimol/B2: 3.03427	Sterimol/B3: 3.30523
Sterimol/B4: 5.87789	Sterimol/L: 16.6805

Surface and Volume Properties
Accessible surface: 531.454	Positive charged surface: 375.462	Negative charged surface: 155.992	Volume: 284.5
Hydrophobic surface: 468.094	Hydrophilic surface: 63.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.