MMsINC Database Search


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

MMsINC code: MMs03276070

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O=C(C)c1ccc(NC(=O)CCN2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C19H23N5O2/c1-15(25)16-3-5-17(6-4-16)22-18(26)7-10-23-11-13-24(14-12-23)19-20-8-2-9-21-19/h2-6,8-9H,7,10-14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.87 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -3.05424	SlogP: 1.83	Reactive groups: 0

Topological Properties
Globularity: 0.0280555	Sterimol/B1: 3.00105	Sterimol/B2: 3.19824	Sterimol/B3: 3.55365
Sterimol/B4: 4.02276	Sterimol/L: 22.7828

Surface and Volume Properties
Accessible surface: 648.899	Positive charged surface: 479.955	Negative charged surface: 168.944	Volume: 343
Hydrophobic surface: 526.667	Hydrophilic surface: 122.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03276071
PUBCHEM-ZINC05459421