MMsINC Database Search


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MMsINC code: MMs01223335

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O1CCN(CC1)c1nc2c(ccc(OC)c2)c(c1)C

InChI:

InChI=1/C15H18N2O2/c1-11-9-15(17-5-7-19-8-6-17)16-14-10-12(18-2)3-4-13(11)14/h3-4,9-10H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.725 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.02787	SlogP: 2.38842	Reactive groups: 0

Topological Properties
Globularity: 0.0331176	Sterimol/B1: 2.08829	Sterimol/B2: 2.68039	Sterimol/B3: 3.41488
Sterimol/B4: 7.8859	Sterimol/L: 14.5759

Surface and Volume Properties
Accessible surface: 491.825	Positive charged surface: 377.788	Negative charged surface: 108.727	Volume: 255.875
Hydrophobic surface: 439.128	Hydrophilic surface: 52.697

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.