MMsINC Database Search


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MMsINC code: MMs00089062

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O=C(NCC1NCCc2c1cccc2)C1CCCCC1

InChI:

InChI=1/C17H24N2O/c20-17(14-7-2-1-3-8-14)19-12-16-15-9-5-4-6-13(15)10-11-18-16/h4-6,9,14,16,18H,1-3,7-8,10-12H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.287 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -3.33634	SlogP: 2.66537	Reactive groups: 0

Topological Properties
Globularity: 0.0533899	Sterimol/B1: 3.25825	Sterimol/B2: 3.42176	Sterimol/B3: 3.58669
Sterimol/B4: 6.4548	Sterimol/L: 16.349

Surface and Volume Properties
Accessible surface: 545.663	Positive charged surface: 398.938	Negative charged surface: 146.725	Volume: 286.375
Hydrophobic surface: 493.221	Hydrophilic surface: 52.442

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

MMs00089063
ASINEX-ZINC00192388