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MMsINC code: MMs01165128

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O1CCN(CC1)CCNC(=O)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C24H28N4O2/c1-18-8-9-20(16-19(18)2)22-17-23(28(26-22)21-6-4-3-5-7-21)24(29)25-10-11-27-12-14-30-15-13-27/h3-9,16-17H,10-15H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.32 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -5.37023	SlogP: 3.21814	Reactive groups: 0

Topological Properties
Globularity: 0.0281166	Sterimol/B1: 2.4472	Sterimol/B2: 3.32179	Sterimol/B3: 3.46636
Sterimol/B4: 11.9855	Sterimol/L: 19.3062

Surface and Volume Properties
Accessible surface: 733.032	Positive charged surface: 502.65	Negative charged surface: 230.382	Volume: 407
Hydrophobic surface: 669.848	Hydrophilic surface: 63.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs01165129
COMGENEX-ZINC04875439