MMsINC Database Search


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MMsINC code: MMs01780751

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=CNC(C)c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C17H18N2O/c1-3-19-16-7-5-4-6-14(16)15-10-13(8-9-17(15)19)12(2)18-11-20/h4-12H,3H2,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6656 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.1123	SlogP: 3.9833	Reactive groups: 0

Topological Properties
Globularity: 0.0695017	Sterimol/B1: 2.42288	Sterimol/B2: 2.9514	Sterimol/B3: 4.18349
Sterimol/B4: 8.3227	Sterimol/L: 14.3394

Surface and Volume Properties
Accessible surface: 510.549	Positive charged surface: 311.707	Negative charged surface: 187.19	Volume: 273.25
Hydrophobic surface: 391.265	Hydrophilic surface: 119.284

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