MMsINC Database Search


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

MMsINC code: MMs00131844

Type: Neutral
Formula: C₁₈H₂₀N₆O

SMILES:

O=C(Nc1ccc(cc1)C)Cn1nc(nn1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H20N6O/c1-13-4-8-15(9-5-13)19-17(25)12-24-21-18(20-22-24)14-6-10-16(11-7-14)23(2)3/h4-11H,12H2,1-3H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7998 kcal/mol

Physical Properties
Molecular Weight: 336.399 g/mol	logS: -4.31289	SlogP: 2.61962	Reactive groups: 0

Topological Properties
Globularity: 0.055784	Sterimol/B1: 2.16385	Sterimol/B2: 3.07969	Sterimol/B3: 4.48201
Sterimol/B4: 7.39434	Sterimol/L: 20.0135

Surface and Volume Properties
Accessible surface: 634.014	Positive charged surface: 415.254	Negative charged surface: 218.76	Volume: 327.75
Hydrophobic surface: 528.998	Hydrophilic surface: 105.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.