MMsINC Database Search


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MMsINC code: MMs00885474

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3N2CCC(CC2)C)-c2ccccc2)cc1

InChI:

InChI=1/C26H28N4O/c1-3-31-22-11-9-21(10-12-22)30-17-23(20-7-5-4-6-8-20)24-25(27-18-28-26(24)30)29-15-13-19(2)14-16-29/h4-12,17-19H,3,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.479 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -7.84458	SlogP: 5.7225	Reactive groups: 0

Topological Properties
Globularity: 0.0471735	Sterimol/B1: 3.50964	Sterimol/B2: 3.84285	Sterimol/B3: 5.19072
Sterimol/B4: 6.27599	Sterimol/L: 20.5399

Surface and Volume Properties
Accessible surface: 696.107	Positive charged surface: 488.211	Negative charged surface: 204.632	Volume: 418.5
Hydrophobic surface: 581.305	Hydrophilic surface: 114.802

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: 0

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Ions/Tautomers related molecules: no related molecules available.