MMsINC Database Search


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MMsINC code: MMs01986535

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(CCC)c1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4226 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -5.54352	SlogP: 4.32712	Reactive groups: 0

Topological Properties
Globularity: 0.00672524	Sterimol/B1: 2.37555	Sterimol/B2: 2.51226	Sterimol/B3: 3.57223
Sterimol/B4: 5.21346	Sterimol/L: 19.3571

Surface and Volume Properties
Accessible surface: 548.088	Positive charged surface: 348.924	Negative charged surface: 199.163	Volume: 275.375
Hydrophobic surface: 482.401	Hydrophilic surface: 65.687

Pharmacophoric Properties
Hydrogen bond donors: 2	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.