MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02389229

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)C1Cc2c(N(C1)CC)cccc2)C

InChI:

InChI=1/C15H20N2O3/c1-3-17-9-12(14(18)16-10(2)15(19)20)8-11-6-4-5-7-13(11)17/h4-7,10,12H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2515 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.07547	SlogP: 1.27447	Reactive groups: 0

Topological Properties
Globularity: 0.065593	Sterimol/B1: 2.11811	Sterimol/B2: 3.49134	Sterimol/B3: 3.80963
Sterimol/B4: 8.81826	Sterimol/L: 15.0033

Surface and Volume Properties
Accessible surface: 522.498	Positive charged surface: 337.726	Negative charged surface: 184.772	Volume: 271.5
Hydrophobic surface: 347.879	Hydrophilic surface: 174.619

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02389230
NCID-ZINC04522517