MMsINC Database Search


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

MMsINC code: MMs03025659

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O=C(N(C(C(=O)Nc1ccc(cc1)C(C)C)c1ccc(cc1)C)C)c1nccnc1

InChI:

InChI=1/C24H26N4O2/c1-16(2)18-9-11-20(12-10-18)27-23(29)22(19-7-5-17(3)6-8-19)28(4)24(30)21-15-25-13-14-26-21/h5-16,22H,1-4H3,(H,27,29)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.433 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -4.80427	SlogP: 4.45592	Reactive groups: 0

Topological Properties
Globularity: 0.0869854	Sterimol/B1: 2.17689	Sterimol/B2: 3.27769	Sterimol/B3: 4.7346
Sterimol/B4: 11.5003	Sterimol/L: 18.2084

Surface and Volume Properties
Accessible surface: 710.977	Positive charged surface: 493.294	Negative charged surface: 217.684	Volume: 399.75
Hydrophobic surface: 591.146	Hydrophilic surface: 119.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.