MMsINC Database Search


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MMsINC code: MMs01008970

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC(CC)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H18N2O/c1-2-16(20)17-18-14-10-6-7-11-15(14)19(17)12-13-8-4-3-5-9-13/h3-11,16,20H,2,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9697 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.59831	SlogP: 3.8899	Reactive groups: 0

Topological Properties
Globularity: 0.151889	Sterimol/B1: 3.213	Sterimol/B2: 3.96599	Sterimol/B3: 4.9348
Sterimol/B4: 7.12594	Sterimol/L: 12.6972

Surface and Volume Properties
Accessible surface: 509.791	Positive charged surface: 300.19	Negative charged surface: 209.601	Volume: 277.5
Hydrophobic surface: 420.762	Hydrophilic surface: 89.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.