MMsINC Database Search


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

MMsINC code: MMs01732501

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CCC(=O)NC

InChI:

InChI=1/C18H17N3O2/c1-19-16(22)11-12-21-18(23)15-10-6-5-9-14(15)17(20-21)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2934 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.90785	SlogP: 2.0309	Reactive groups: 0

Topological Properties
Globularity: 0.0612385	Sterimol/B1: 2.71953	Sterimol/B2: 3.84115	Sterimol/B3: 4.80684
Sterimol/B4: 7.34419	Sterimol/L: 15.1509

Surface and Volume Properties
Accessible surface: 561.528	Positive charged surface: 367.587	Negative charged surface: 193.942	Volume: 298.375
Hydrophobic surface: 466.712	Hydrophilic surface: 94.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.