MMsINC Database Search


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

MMsINC code: MMs03614857

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O=C1N(N=C(CC1)C(=O)N1CCN(CC1)CCc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C24H28N4O2/c1-19-6-5-9-21(18-19)28-23(29)11-10-22(25-28)24(30)27-16-14-26(15-17-27)13-12-20-7-3-2-4-8-20/h2-9,18H,10-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.735 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -4.3483	SlogP: 2.86469	Reactive groups: 0

Topological Properties
Globularity: 0.072526	Sterimol/B1: 2.47342	Sterimol/B2: 2.94883	Sterimol/B3: 5.73931
Sterimol/B4: 9.42445	Sterimol/L: 18.9671

Surface and Volume Properties
Accessible surface: 718.189	Positive charged surface: 479.893	Negative charged surface: 238.296	Volume: 404.125
Hydrophobic surface: 649.378	Hydrophilic surface: 68.811

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03614858
PUBCHEM-ZINC06207125