MMsINC Database Search


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

MMsINC code: MMs01169287

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1)c1ccccc1C

InChI:

InChI=1/C24H26N4O/c1-4-27(3)23-20-16-28(24(29)19-13-9-8-10-17(19)2)15-14-21(20)25-22(26-23)18-11-6-5-7-12-18/h5-13H,4,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.912 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -6.15803	SlogP: 4.37299	Reactive groups: 0

Topological Properties
Globularity: 0.0418537	Sterimol/B1: 1.97221	Sterimol/B2: 2.92699	Sterimol/B3: 4.46295
Sterimol/B4: 10.8672	Sterimol/L: 17.9739

Surface and Volume Properties
Accessible surface: 675.959	Positive charged surface: 436.925	Negative charged surface: 233.498	Volume: 393
Hydrophobic surface: 607.967	Hydrophilic surface: 67.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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.