MMsINC Database Search


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

MMsINC code: MMs02329390

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NC)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C15H16N2O/c1-16-15(18)14-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14/h2,4,6,8H,3,5,7,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3501 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.20836	SlogP: 2.47314	Reactive groups: 0

Topological Properties
Globularity: 0.0735924	Sterimol/B1: 1.97731	Sterimol/B2: 2.59805	Sterimol/B3: 3.72126
Sterimol/B4: 9.47779	Sterimol/L: 12.3527

Surface and Volume Properties
Accessible surface: 457.544	Positive charged surface: 320.027	Negative charged surface: 132.893	Volume: 242.375
Hydrophobic surface: 399.324	Hydrophilic surface: 58.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.