MMsINC Database Search


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MMsINC code: MMs01042306

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(C)c1[nH]c(C)c(C(=O)N2CCc3c2cccc3)c1C

InChI:

InChI=1/C17H18N2O2/c1-10-15(11(2)18-16(10)12(3)20)17(21)19-9-8-13-6-4-5-7-14(13)19/h4-7,18H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.135 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.81502	SlogP: 3.03701	Reactive groups: 0

Topological Properties
Globularity: 0.25067	Sterimol/B1: 2.00468	Sterimol/B2: 4.17291	Sterimol/B3: 6.12585
Sterimol/B4: 7.28574	Sterimol/L: 13.3501

Surface and Volume Properties
Accessible surface: 507.664	Positive charged surface: 313.466	Negative charged surface: 194.198	Volume: 277
Hydrophobic surface: 428.456	Hydrophilic surface: 79.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.