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MMsINC code: MMs01816327

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

Oc1ccccc1-c1nc(N2CCN(CC2)Cc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C25H24N4O/c30-23-13-7-5-11-21(23)24-26-22-12-6-4-10-20(22)25(27-24)29-16-14-28(15-17-29)18-19-8-2-1-3-9-19/h1-13,30H,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.137 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -6.51143	SlogP: 4.591	Reactive groups: 0

Topological Properties
Globularity: 0.0811183	Sterimol/B1: 2.86411	Sterimol/B2: 5.23227	Sterimol/B3: 5.89524
Sterimol/B4: 8.66571	Sterimol/L: 16.4663

Surface and Volume Properties
Accessible surface: 683.663	Positive charged surface: 435.376	Negative charged surface: 238.788	Volume: 393.375
Hydrophobic surface: 609.682	Hydrophilic surface: 73.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules

MMs01816328
IBS-ZINC02255794