MMsINC Database Search


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

MMsINC code: MMs03374681

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1NC(C(C)C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8567 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.64464	SlogP: 0.86827	Reactive groups: 0

Topological Properties
Globularity: 0.0805127	Sterimol/B1: 2.55487	Sterimol/B2: 4.09801	Sterimol/B3: 4.26002
Sterimol/B4: 4.62529	Sterimol/L: 14.5503

Surface and Volume Properties
Accessible surface: 468.343	Positive charged surface: 276.479	Negative charged surface: 191.864	Volume: 245.25
Hydrophobic surface: 335.519	Hydrophilic surface: 132.824

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.