MMsINC Database Search


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MMsINC code: MMs00263969

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8246 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.47866	SlogP: 2.55937	Reactive groups: 0

Topological Properties
Globularity: 0.0954006	Sterimol/B1: 1.969	Sterimol/B2: 2.74232	Sterimol/B3: 4.69102
Sterimol/B4: 7.9963	Sterimol/L: 12.525

Surface and Volume Properties
Accessible surface: 478.062	Positive charged surface: 302.391	Negative charged surface: 171.002	Volume: 254.125
Hydrophobic surface: 321.772	Hydrophilic surface: 156.29

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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: no related molecules available.