MMsINC Database Search


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

MMsINC code: MMs03429629

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C1NC(C)=C(C=C1NCc1ccccc1)CC

InChI:

InChI=1/C15H18N2O/c1-3-13-9-14(15(18)17-11(13)2)16-10-12-7-5-4-6-8-12/h4-9,16H,3,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3843 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.12906	SlogP: 2.7403	Reactive groups: 0

Topological Properties
Globularity: 0.0648842	Sterimol/B1: 2.21701	Sterimol/B2: 3.14381	Sterimol/B3: 4.08779
Sterimol/B4: 6.31721	Sterimol/L: 14.9343

Surface and Volume Properties
Accessible surface: 494.285	Positive charged surface: 311.358	Negative charged surface: 182.927	Volume: 251.5
Hydrophobic surface: 398.92	Hydrophilic surface: 95.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.