MMsINC Database Search


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MMsINC code: MMs02099900

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2nc(nc(C)c2CC#C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C26H28N4O/c1-5-6-24-20(3)27-25(21-9-7-19(2)8-10-21)28-26(24)30-17-15-29(16-18-30)22-11-13-23(31-4)14-12-22/h1,7-14H,6,15-18H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.516 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -6.87403	SlogP: 4.27132	Reactive groups: 0

Topological Properties
Globularity: 0.0569567	Sterimol/B1: 2.28017	Sterimol/B2: 3.66965	Sterimol/B3: 4.4738
Sterimol/B4: 10.8445	Sterimol/L: 20.6908

Surface and Volume Properties
Accessible surface: 734.683	Positive charged surface: 483.441	Negative charged surface: 245.932	Volume: 427.375
Hydrophobic surface: 678.275	Hydrophilic surface: 56.408

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.