MMsINC Database Search


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MMsINC code: MMs01144949

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(CC)CC)-c2ccccc2)CC1)Cc1ccccc1

InChI:

InChI=1/C25H28N4O/c1-3-28(4-2)25-21-18-29(23(30)17-19-11-7-5-8-12-19)16-15-22(21)26-24(27-25)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.834 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -6.07279	SlogP: 4.38354	Reactive groups: 0

Topological Properties
Globularity: 0.100958	Sterimol/B1: 2.02366	Sterimol/B2: 3.16853	Sterimol/B3: 5.83232
Sterimol/B4: 10.4043	Sterimol/L: 19.2909

Surface and Volume Properties
Accessible surface: 702.547	Positive charged surface: 457.512	Negative charged surface: 239.62	Volume: 410.375
Hydrophobic surface: 613.078	Hydrophilic surface: 89.469

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.