MMsINC Database Search


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MMsINC code: MMs01757912

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

Oc1ccccc1-c1nc(N2CCN(CC2)c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C24H22N4O/c29-22-13-7-5-11-20(22)23-25-21-12-6-4-10-19(21)24(26-23)28-16-14-27(15-17-28)18-8-2-1-3-9-18/h1-13,29H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.918 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -6.56739	SlogP: 4.329	Reactive groups: 0

Topological Properties
Globularity: 0.0564802	Sterimol/B1: 3.5885	Sterimol/B2: 3.58862	Sterimol/B3: 5.40244
Sterimol/B4: 7.81937	Sterimol/L: 18.1344

Surface and Volume Properties
Accessible surface: 648.874	Positive charged surface: 402.609	Negative charged surface: 237.557	Volume: 372.625
Hydrophobic surface: 568.603	Hydrophilic surface: 80.271

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.