MMsINC Database Search


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MMsINC code: MMs00705163

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.38 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -6.62576	SlogP: 4.9996	Reactive groups: 0

Topological Properties
Globularity: 0.0108967	Sterimol/B1: 2.96861	Sterimol/B2: 3.72198	Sterimol/B3: 3.92316
Sterimol/B4: 4.87164	Sterimol/L: 24.7396

Surface and Volume Properties
Accessible surface: 735.474	Positive charged surface: 473.243	Negative charged surface: 245.999	Volume: 402.375
Hydrophobic surface: 567.858	Hydrophilic surface: 167.616

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.