MMsINC Database Search


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MMsINC code: MMs02911844

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3NCCCC)-c2ccccc2)cc1

InChI:

InChI=1/C24H26N4O/c1-3-5-15-25-23-22-21(18-9-7-6-8-10-18)16-28(24(22)27-17-26-23)19-11-13-20(14-12-19)29-4-2/h6-14,16-17H,3-5,15H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3972 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -7.48846	SlogP: 5.6982	Reactive groups: 0

Topological Properties
Globularity: 0.0276592	Sterimol/B1: 3.12913	Sterimol/B2: 3.63809	Sterimol/B3: 4.0453
Sterimol/B4: 7.68851	Sterimol/L: 21.3889

Surface and Volume Properties
Accessible surface: 711.72	Positive charged surface: 487.487	Negative charged surface: 218.818	Volume: 395.125
Hydrophobic surface: 588.25	Hydrophilic surface: 123.47

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.