MMsINC Database Search


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

MMsINC code: MMs01258182

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccc(N2CCCCC2)cc1)CC)C

InChI:

InChI=1/C23H26N4O2/c1-3-26-15-20(21(28)19-12-7-16(2)24-22(19)26)23(29)25-17-8-10-18(11-9-17)27-13-5-4-6-14-27/h7-12,15H,3-6,13-14H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.817 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.41991	SlogP: 3.92552	Reactive groups: 1

Topological Properties
Globularity: 0.0248257	Sterimol/B1: 2.11645	Sterimol/B2: 2.42475	Sterimol/B3: 4.72309
Sterimol/B4: 7.73656	Sterimol/L: 21.2515

Surface and Volume Properties
Accessible surface: 687.14	Positive charged surface: 477.264	Negative charged surface: 209.877	Volume: 382.75
Hydrophobic surface: 568.965	Hydrophilic surface: 118.175

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: no related molecules available.