MMsINC Database Search


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MMsINC code: MMs00974321

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

Oc1cc2nc(N3CCC(CC3)C)cc(c2cc1)C

InChI:

InChI=1/C16H20N2O/c1-11-5-7-18(8-6-11)16-9-12(2)14-4-3-13(19)10-15(14)17-16/h3-4,9-11,19H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1218 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.59343	SlogP: 3.48512	Reactive groups: 0

Topological Properties
Globularity: 0.0366238	Sterimol/B1: 2.20268	Sterimol/B2: 2.97825	Sterimol/B3: 3.262
Sterimol/B4: 7.85933	Sterimol/L: 14.9448

Surface and Volume Properties
Accessible surface: 497.051	Positive charged surface: 352.533	Negative charged surface: 139.207	Volume: 264.25
Hydrophobic surface: 399.434	Hydrophilic surface: 97.617

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.