MMsINC Database Search


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

MMsINC code: MMs01028166

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C17H18N4O2/c1-12-5-7-14(8-6-12)10-18-16(22)13(2)21-17(23)15-4-3-9-20(15)11-19-21/h3-9,11,13H,10H2,1-2H3,(H,18,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4522 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.29589	SlogP: 2.01502	Reactive groups: 0

Topological Properties
Globularity: 0.0505626	Sterimol/B1: 3.66682	Sterimol/B2: 3.78611	Sterimol/B3: 3.93733
Sterimol/B4: 4.17739	Sterimol/L: 19.0792

Surface and Volume Properties
Accessible surface: 582.469	Positive charged surface: 346.523	Negative charged surface: 235.946	Volume: 301.5
Hydrophobic surface: 428.218	Hydrophilic surface: 154.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.