MMsINC Database Search


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MMsINC code: MMs00939772

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3N(CCCC)C)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.839 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -7.2922	SlogP: 5.3324	Reactive groups: 0

Topological Properties
Globularity: 0.0826159	Sterimol/B1: 2.33055	Sterimol/B2: 4.40437	Sterimol/B3: 5.98647
Sterimol/B4: 6.83698	Sterimol/L: 19.4732

Surface and Volume Properties
Accessible surface: 682.33	Positive charged surface: 495.91	Negative charged surface: 183.166	Volume: 397.5
Hydrophobic surface: 590.766	Hydrophilic surface: 91.564

Pharmacophoric Properties
Hydrogen bond donors: 0	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.