MMsINC Database Search


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

MMsINC code: MMs01146470

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O=C(Nc1ccccc1C)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C24H27N5O/c1-4-28(3)23-19-16-29(24(30)26-20-13-9-8-10-17(20)2)15-14-21(19)25-22(27-23)18-11-6-5-7-12-18/h5-13H,4,14-16H2,1-3H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.222 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -5.74176	SlogP: 4.76469	Reactive groups: 0

Topological Properties
Globularity: 0.102756	Sterimol/B1: 2.08676	Sterimol/B2: 2.58478	Sterimol/B3: 5.768
Sterimol/B4: 9.25217	Sterimol/L: 19.336

Surface and Volume Properties
Accessible surface: 693.194	Positive charged surface: 459.706	Negative charged surface: 228.042	Volume: 401.875
Hydrophobic surface: 619.881	Hydrophilic surface: 73.313

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.