MMsINC Database Search


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MMsINC code: MMs00515859

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1cnc(nc1)-c1ccc(NC(=O)CCC)cc1)CCC

InChI:

InChI=1/C24H26N4O2/c1-3-5-22(29)27-20-11-7-17(8-12-20)19-15-25-24(26-16-19)18-9-13-21(14-10-18)28-23(30)6-4-2/h7-16H,3-6H2,1-2H3,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.746 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -7.25266	SlogP: 5.2878	Reactive groups: 0

Topological Properties
Globularity: 0.0066526	Sterimol/B1: 2.33645	Sterimol/B2: 2.77341	Sterimol/B3: 3.41619
Sterimol/B4: 5.94355	Sterimol/L: 26.4774

Surface and Volume Properties
Accessible surface: 759.123	Positive charged surface: 506.129	Negative charged surface: 234.831	Volume: 403.25
Hydrophobic surface: 603.479	Hydrophilic surface: 155.644

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.