MMsINC Database Search


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

MMsINC code: MMs02874629

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(N=C=O)Cc1cc(ccc1)-c1ccc(NCC)cc1

InChI:

InChI=1/C16H16N2O2/c1-2-17-16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-20-18-12-19/h3-10,17H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2217 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.94206	SlogP: 3.8192	Reactive groups: 1

Topological Properties
Globularity: 0.0267957	Sterimol/B1: 2.99	Sterimol/B2: 3.7812	Sterimol/B3: 4.45867
Sterimol/B4: 6.22411	Sterimol/L: 16.6567

Surface and Volume Properties
Accessible surface: 547.909	Positive charged surface: 320.255	Negative charged surface: 215.713	Volume: 269.5
Hydrophobic surface: 375.803	Hydrophilic surface: 172.106

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.