MMsINC Database Search


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

MMsINC code: MMs00511347

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CN1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H24N4O/c1-24-19-11-10-17(22-21(26)16-8-4-2-5-9-16)14-18(19)23-20(24)15-25-12-6-3-7-13-25/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7182 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.126	SlogP: 4.4371	Reactive groups: 0

Topological Properties
Globularity: 0.0273058	Sterimol/B1: 2.31061	Sterimol/B2: 2.85835	Sterimol/B3: 4.20636
Sterimol/B4: 7.57961	Sterimol/L: 20.1098

Surface and Volume Properties
Accessible surface: 630.307	Positive charged surface: 438.342	Negative charged surface: 191.965	Volume: 352.625
Hydrophobic surface: 570.175	Hydrophilic surface: 60.132

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

MMs00511348
CHEMBLOCK-ZINC01057036