MMsINC Database Search


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MMsINC code: MMs00242826

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O=C(NC1(CCN(CC1)c1nc(nc(c1)C)-c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C24H26N4O/c1-18-17-22(26-23(25-18)20-9-5-3-6-10-20)28-15-13-24(14-16-28,27-19(2)29)21-11-7-4-8-12-21/h3-12,17H,13-16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.613 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -6.02567	SlogP: 4.39532	Reactive groups: 0

Topological Properties
Globularity: 0.115149	Sterimol/B1: 2.27308	Sterimol/B2: 4.32159	Sterimol/B3: 5.0945
Sterimol/B4: 9.54612	Sterimol/L: 18.4395

Surface and Volume Properties
Accessible surface: 668.968	Positive charged surface: 418.02	Negative charged surface: 245.864	Volume: 389.875
Hydrophobic surface: 613.289	Hydrophilic surface: 55.679

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.