MMsINC Database Search


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MMsINC code: MMs00075040

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

Oc1c2cc(ccc2nc(C)c1CN1CCCC1)C

InChI:

InChI=1/C16H20N2O/c1-11-5-6-15-13(9-11)16(19)14(12(2)17-15)10-18-7-3-4-8-18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.734 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.82261	SlogP: 3.41944	Reactive groups: 0

Topological Properties
Globularity: 0.0661425	Sterimol/B1: 2.68783	Sterimol/B2: 3.33548	Sterimol/B3: 3.64478
Sterimol/B4: 7.30329	Sterimol/L: 14.6001

Surface and Volume Properties
Accessible surface: 496.272	Positive charged surface: 345.268	Negative charged surface: 145.981	Volume: 266.375
Hydrophobic surface: 448.527	Hydrophilic surface: 47.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00075041
ASINEX-ZINC00101548