MMsINC Database Search


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MMsINC code: MMs03278682

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O(C(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CC)C

InChI:

InChI=1/C15H18N2O2/c1-3-11-14-10(8-13(16-11)15(18)19-2)9-6-4-5-7-12(9)17-14/h4-7,11,13,16-17H,3,8H2,1-2H3/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5159 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.68922	SlogP: 2.40177	Reactive groups: 0

Topological Properties
Globularity: 0.0467374	Sterimol/B1: 2.42107	Sterimol/B2: 2.77545	Sterimol/B3: 3.0737
Sterimol/B4: 8.79832	Sterimol/L: 14.429

Surface and Volume Properties
Accessible surface: 501.629	Positive charged surface: 345.39	Negative charged surface: 150.445	Volume: 256.625
Hydrophobic surface: 410.338	Hydrophilic surface: 91.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03278683
PUBCHEM-ZINC05469114